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	-x,-y,-z,-1	{ -1' \| 0 }
(1/2,1/2,0) + set click here to show and hide
3	x+1/2,y+1/2,z,+1	{ 1 \| 1/2 1/2 0 }
4	-x+1/2,-y+1/2,-z,-1	{ -1' \| 1/2 1/2 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-y,-z,-1	-1'

Reference: G.J. Redhammer, G. Roth, W. Treutmann, W. Paulus, G. Andre, C. Pietzonka and G. Amthauer, Journal of Solid State Chemistry (2008) 181 3163-3176.
DOI: 10.1016/j.jssc.2008.08.014
Atomic positions from: same reference

Parent space group (paramagnetic phase): C2/c (#15)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 11.6 K
Experiment Temperature: 1.4 K

Lattice parameters of the magnetic unit cell:
10.26670 9.14520 5.45990 90.00 104.07 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P-1' (#2.6) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (1/2a+1/2b,-1/2a+1/2b,c;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: -1' (2.3.5)
    [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\|
Mn1	Mn	0.00000	0.90320	0.25000	4	m_x,m_y,m_z	4.24(7)	0.78(9)	1.11(7)	4.19

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
Ca1	Ca	0.00000	0.30420	0.25000	4
Ge1_1	Ge	0.28530	0.09790	0.23130	4
Ge1_2	Ge	0.71470	0.09790	0.26870	4
O1_1	O	0.11320	0.09610	0.14780	4
O1_2	O	0.88680	0.09610	0.35220	4
O2_1	O	0.36770	0.25710	0.34990	4
O2_2	O	0.63230	0.25710	0.15010	4
O3_1	O	0.35360	0.02860	0.98060	4
O3_2	O	0.64640	0.02860	0.51940	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 Mn1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.90320	0.25000	m_x,m_y,m_z	4.24000	0.78000	1.11000
2	0.00000	0.09680	0.75000	-m_x,-m_y,-m_z	-4.24000	-0.78000	-1.11000
(1/2,1/2,0) + set click here to show and hide
3	0.50000	0.40320	0.25000	m_x,m_y,m_z	4.24000	0.78000	1.11000
4	0.50000	0.59680	0.75000	-m_x,-m_y,-m_z	-4.24000	-0.78000	-1.11000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom Ca1:

Atom	x	y	z
1	0.00000	0.30420	0.25000
2	0.00000	0.69580	0.75000
(1/2,1/2,0) + set click here to show and hide
3	0.50000	0.80420	0.25000
4	0.50000	0.19580	0.75000

Set of atoms in the unit cell related by symmetry with the atom Ge1_1:

Atom	x	y	z
1	0.28530	0.09790	0.23130
2	0.71470	0.90210	0.76870
(1/2,1/2,0) + set click here to show and hide
3	0.78530	0.59790	0.23130
4	0.21470	0.40210	0.76870

Set of atoms in the unit cell related by symmetry with the atom Ge1_2:

Atom	x	y	z
1	0.71470	0.09790	0.26870
2	0.28530	0.90210	0.73130
(1/2,1/2,0) + set click here to show and hide
3	0.21470	0.59790	0.26870
4	0.78530	0.40210	0.73130

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

Atom	x	y	z
1	0.11320	0.09610	0.14780
2	0.88680	0.90390	0.85220
(1/2,1/2,0) + set click here to show and hide
3	0.61320	0.59610	0.14780
4	0.38680	0.40390	0.85220

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

Atom	x	y	z
1	0.88680	0.09610	0.35220
2	0.11320	0.90390	0.64780
(1/2,1/2,0) + set click here to show and hide
3	0.38680	0.59610	0.35220
4	0.61320	0.40390	0.64780

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

Atom	x	y	z
1	0.36770	0.25710	0.34990
2	0.63230	0.74290	0.65010
(1/2,1/2,0) + set click here to show and hide
3	0.86770	0.75710	0.34990
4	0.13230	0.24290	0.65010

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

Atom	x	y	z
1	0.63230	0.25710	0.15010
2	0.36770	0.74290	0.84990
(1/2,1/2,0) + set click here to show and hide
3	0.13230	0.75710	0.15010
4	0.86770	0.24290	0.84990

Set of atoms in the unit cell related by symmetry with the atom O3_1:

Atom	x	y	z
1	0.35360	0.02860	0.98060
2	0.64640	0.97140	0.01940
(1/2,1/2,0) + set click here to show and hide
3	0.85360	0.52860	0.98060
4	0.14640	0.47140	0.01940

Set of atoms in the unit cell related by symmetry with the atom O3_2:

Atom	x	y	z
1	0.64640	0.02860	0.51940
2	0.35360	0.97140	0.48060
(1/2,1/2,0) + set click here to show and hide
3	0.14640	0.52860	0.51940
4	0.85360	0.47140	0.48060

[Hide]

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Mn1	Mn	0.00000	0.90320	0.25000	4	m_x,m_y,m_z	4.24(7)	0.78(9)	1.11(7)	4.19

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mGM2-	1	1	primary	2
mGM1-	1	1	primary	1

Comments:

Comments (symmetry):

1k magnetic structure
Two 1-dim primary irreps active
The small mz component corresponds to a different irrep (GM1-) than the mx,mz components.
An alternative structure with my=0 of higher symmetry(C2'/c) and a single irrep active has been proposed in Phys. Rev. B (2016) 93, 064423. However, the argument discarding the present model of lower symmetry, because it would be incompatible with the observed magnetolectricity is incorrect (an erroneous symmetry is attributed to the structure). In fact, the lower symmetry P-1' model implies a less constrained linear magnetoelectricity.

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

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