MAGNDATA - Collection of Magnetic Structures

MAGNDATA

Collection of Magnetic Structures

MAGNDATA: A Collection of magnetic structures with portable cif-type files

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Magnetic structure with all atoms

Magnetic structure with only magnetic atoms

N	(x,y,z)	Seitz notation
1	x,y,z,+1	{ 1 \| 0 }
2	-y,-x,z+1/2,+1	{ m₁₁₀ \| 0 0 1/2 }
3	-x,-y,z+1/2,-1	{ 2'₀₀₁ \| 0 0 1/2 }
4	y,x,z,-1	{ m'_1-10 \| 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-y,-x,z,+1	m₁₁₀
3	-x,-y,z,-1	2'₀₀₁
4	y,x,z,-1	m'_1-10

Reference: Y. Doi, Y. Hinatsu, K. Ohoyama, J. Phys.: Condens. Matter (2004) 16 8923 - 8935
DOI: 10.1088/0953-8984/16/49/009
Atomic positions from: ICSD #151442

Parent space group (paramagnetic phase): P6₃/mmc (#194)
Propagation vector: (, , )

Transition Temperature: 3.8 K
Experiment Temperature: 2.3 K

Lattice parameters of the magnetic unit cell:
10.1174 10.1174 14.4283 90.00 90.00 120.00
Transformation from parent structure: (2a+b,-a+b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Cm'c2₁' (#36.174) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (a-b,a+b,c;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: m'm2' (7.3.22)
    [View symmetry operations]
Symmetry-adapted form of material tensors via
Symmetry-adapted form of material tensors for domain-related equivalent structures via

Positions and magnetic moments of symmetry independent atoms:
From now on, magnetic atoms are in boldface and colored in red. Magnetic moments are expressed in units of μB

     [Show only magnetic atoms]                                             Use MVISUALIZE to:
     [Show all the atoms]

Magnetic atoms:

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Co1_1	Co	0.0000	0.0000	0.0000	2	m_x,m_x,m_z	0.0	0.0	1.35(4)	1.35
Co1_2	Co	0.3333	0.6667	0.0000	4	m_x,m_y,m_z	0.675	-0.675	-0.675	1.35

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
Ba1_1	Ba	0.0000	0.0000	0.2500	2
Ba1_2	Ba	0.3333	0.6667	0.2500	4
Ba2_1	Ba	0.3333	0.3333	0.9112	2
Ba2_2	Ba	0.3333	0.0000	0.4112	4
Ba2_3	Ba	0.3333	0.0000	0.0888	4
Ba2_4	Ba	0.3333	0.3333	0.5888	2
Sb1_1	Sb	0.3333	0.3333	0.1518	2
Sb1_2	Sb	0.3333	0.0000	0.6518	4
Sb1_3	Sb	0.3333	0.0000	0.8482	4
Sb1_4	Sb	0.3333	0.3333	0.3482	2
O1_1	O	0.4828	0.4828	0.2500	2
O1_2	O	0.5172	0.0000	0.2500	4
O1_3	O	0.8161	0.1495	0.2500	4
O1_4	O	0.8505	0.6667	0.2500	4
O1_5	O	0.3333	0.1839	0.2500	4
O2_1	O	0.1697	0.1697	0.4157	2
O2_2	O	0.8303	0.0000	0.4157	4
O2_3	O	0.1697	0.0000	0.5843	4
O2_4	O	0.8303	0.8303	0.5843	2
O2_5	O	0.5030	0.8364	0.4157	4
O2_6	O	0.1636	0.6667	0.4157	4
O2_7	O	0.3333	0.4970	0.4157	4
O2_8	O	0.5030	0.6667	0.5843	4
O2_9	O	0.1636	0.4970	0.5843	4
O2_10	O	0.3333	0.8364	0.5843	4

[Show all atoms in unit cell and their moment relations]

Positions and magnetic moments of all atoms in unit cell, with magnetic moment relations explicitly given:

Magnetic atoms:

Set of atoms in the unit cell related by symmetry with the magnetic atom Co1_1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	m_x,m_x,m_z	0.00000	0.00000	1.35000
2	0.00000	0.00000	0.50000	m_x,m_x,-m_z	0.00000	0.00000	-1.35000

Set of atoms in the unit cell related by symmetry with the magnetic atom Co1_2:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.33330	0.66670	0.00000	m_x,m_y,m_z	0.67500	-0.67500	-0.67500
2	0.33330	0.66670	0.50000	m_y,m_x,-m_z	-0.67500	0.67500	0.67500
3	0.66670	0.33330	0.50000	m_x,m_y,-m_z	0.67500	-0.67500	0.67500
4	0.66670	0.33330	0.00000	m_y,m_x,m_z	-0.67500	0.67500	-0.67500

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom Ba1_1:

Atom	x	y	z
1	0.00000	0.00000	0.25000
2	0.00000	0.00000	0.75000

Set of atoms in the unit cell related by symmetry with the atom Ba1_2:

Atom	x	y	z
1	0.33330	0.66670	0.25000
2	0.33330	0.66670	0.75000
3	0.66670	0.33330	0.75000
4	0.66670	0.33330	0.25000

Set of atoms in the unit cell related by symmetry with the atom Ba2_1:

Atom	x	y	z
1	0.33330	0.33330	0.91120
2	0.66670	0.66670	0.41120

Set of atoms in the unit cell related by symmetry with the atom Ba2_2:

Atom	x	y	z
1	0.33330	0.00000	0.41120
2	0.00000	0.66670	0.91120
3	0.66670	0.00000	0.91120
4	0.00000	0.33330	0.41120

Set of atoms in the unit cell related by symmetry with the atom Ba2_3:

Atom	x	y	z
1	0.33330	0.00000	0.08880
2	0.00000	0.66670	0.58880
3	0.66670	0.00000	0.58880
4	0.00000	0.33330	0.08880

Set of atoms in the unit cell related by symmetry with the atom Ba2_4:

Atom	x	y	z
1	0.33330	0.33330	0.58880
2	0.66670	0.66670	0.08880

Set of atoms in the unit cell related by symmetry with the atom Sb1_1:

Atom	x	y	z
1	0.33330	0.33330	0.15180
2	0.66670	0.66670	0.65180

Set of atoms in the unit cell related by symmetry with the atom Sb1_2:

Atom	x	y	z
1	0.33330	0.00000	0.65180
2	0.00000	0.66670	0.15180
3	0.66670	0.00000	0.15180
4	0.00000	0.33330	0.65180

Set of atoms in the unit cell related by symmetry with the atom Sb1_3:

Atom	x	y	z
1	0.33330	0.00000	0.84820
2	0.00000	0.66670	0.34820
3	0.66670	0.00000	0.34820
4	0.00000	0.33330	0.84820

Set of atoms in the unit cell related by symmetry with the atom Sb1_4:

Atom	x	y	z
1	0.33330	0.33330	0.34820
2	0.66670	0.66670	0.84820

Set of atoms in the unit cell related by symmetry with the atom O1_1:

Atom	x	y	z
1	0.48280	0.48280	0.25000
2	0.51720	0.51720	0.75000

Set of atoms in the unit cell related by symmetry with the atom O1_2:

Atom	x	y	z
1	0.51720	0.00000	0.25000
2	0.00000	0.48280	0.75000
3	0.48280	0.00000	0.75000
4	0.00000	0.51720	0.25000

Set of atoms in the unit cell related by symmetry with the atom O1_3:

Atom	x	y	z
1	0.81610	0.14950	0.25000
2	0.85050	0.18390	0.75000
3	0.18390	0.85050	0.75000
4	0.14950	0.81610	0.25000

Set of atoms in the unit cell related by symmetry with the atom O1_4:

Atom	x	y	z
1	0.85050	0.66670	0.25000
2	0.33330	0.14950	0.75000
3	0.14950	0.33330	0.75000
4	0.66670	0.85050	0.25000

Set of atoms in the unit cell related by symmetry with the atom O1_5:

Atom	x	y	z
1	0.33330	0.18390	0.25000
2	0.81610	0.66670	0.75000
3	0.66670	0.81610	0.75000
4	0.18390	0.33330	0.25000

Set of atoms in the unit cell related by symmetry with the atom O2_1:

Atom	x	y	z
1	0.16970	0.16970	0.41570
2	0.83030	0.83030	0.91570

Set of atoms in the unit cell related by symmetry with the atom O2_2:

Atom	x	y	z
1	0.83030	0.00000	0.41570
2	0.00000	0.16970	0.91570
3	0.16970	0.00000	0.91570
4	0.00000	0.83030	0.41570

Set of atoms in the unit cell related by symmetry with the atom O2_3:

Atom	x	y	z
1	0.16970	0.00000	0.58430
2	0.00000	0.83030	0.08430
3	0.83030	0.00000	0.08430
4	0.00000	0.16970	0.58430

Set of atoms in the unit cell related by symmetry with the atom O2_4:

Atom	x	y	z
1	0.83030	0.83030	0.58430
2	0.16970	0.16970	0.08430

Set of atoms in the unit cell related by symmetry with the atom O2_5:

Atom	x	y	z
1	0.50300	0.83640	0.41570
2	0.16360	0.49700	0.91570
3	0.49700	0.16360	0.91570
4	0.83640	0.50300	0.41570

Set of atoms in the unit cell related by symmetry with the atom O2_6:

Atom	x	y	z
1	0.16360	0.66670	0.41570
2	0.33330	0.83640	0.91570
3	0.83640	0.33330	0.91570
4	0.66670	0.16360	0.41570

Set of atoms in the unit cell related by symmetry with the atom O2_7:

Atom	x	y	z
1	0.33330	0.49700	0.41570
2	0.50300	0.66670	0.91570
3	0.66670	0.50300	0.91570
4	0.49700	0.33330	0.41570

Set of atoms in the unit cell related by symmetry with the atom O2_8:

Atom	x	y	z
1	0.50300	0.66670	0.58430
2	0.33330	0.49700	0.08430
3	0.49700	0.33330	0.08430
4	0.66670	0.50300	0.58430

Set of atoms in the unit cell related by symmetry with the atom O2_9:

Atom	x	y	z
1	0.16360	0.49700	0.58430
2	0.50300	0.83640	0.08430
3	0.83640	0.50300	0.08430
4	0.49700	0.16360	0.58430

Set of atoms in the unit cell related by symmetry with the atom O2_10:

Atom	x	y	z
1	0.33330	0.83640	0.58430
2	0.16360	0.66670	0.08430
3	0.66670	0.16360	0.08430
4	0.83640	0.33330	0.58430

[Hide]

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Co1_1	Co	0.0000	0.0000	0.0000	2	m_x,m_x,m_z	0.0	0.0	1.35(4)	1.35
Co1_2	Co	0.3333	0.6667	0.0000	4	m_x,m_y,m_z	0.675	-0.675	-0.675	1.35

[Show all magnetic atoms in unit cell and their moment relations]

Active Irreps:

label	dim. full irrep	dim. small irrep	direction	action	number of modes	presence
mK3	2	1	special	primary	1
mK5	4	2	special	primary	1
mGM4+	1	1		secondary	1	no
mGM6+	2	2	special	secondary	1	no
mK6	4	2	special	secondary	1	no

Comments:

NPD
Position structure from a determination at 10K
120 degrees rotation of consecutive moments on the ab plane. The plane of the 120 degrees rotation includes the c axis but its relative orientation with respect to the propagation vector is undetermined. The chosen orientation here (along a of the parent space group) maximizes the symmetry of the system. The other non-equivalent direction that maximizes the symmetry is (1,2,0) in the parent setting (or equivalent directions), with a different MSG: C22'2_1' (N. 20.34).
Although these two alternative models are undistinguishable by NPD data, they must exhibitquite different macroscopic properties: the C22'2_1' model reproduced here is non-polar, while the Cm'c2_1' model is polar along c, which implies that some magnetically induced spontaneous polarization along this direction can exist.
Polar along c.
Weak FM to be expected along the (1,2,0) direction in the parent setting, and symmetry equivalent directions in the twin-domain arrangements.
See entry #1.0.45 for a completely different model proposed for this phase with the moments on the ab plane and hexagonal symmetry.

Comments (symmetry):

1k magnetic structure
Two irreps as primary, i.e. two order parameters in the sense of Landau theory are present. One for the spin arrangement along c and another one for the one on the basal plane.
Many secondary irreps allowed, but not present.

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MAGNDATA: A Collection of magnetic structures with portable cif-type files

Ba3CoSb2O9 (#1.0.44)

Ba₃CoSb₂O₉ (#1.0.44)