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+1/2,-y+1/2,-z+1/2,+1	{ 2₁₀₀ \| 1/2 1/2 1/2 }
3	-x,-y,-z,+1	{ -1 \| 0 }
4	-x+1/2,y+1/2,z+1/2,+1	{ m₁₀₀ \| 1/2 1/2 1/2 }
5	-x,y+1/2,-z,-1	{ 2'₀₁₀ \| 0 1/2 0 }
6	-x+1/2,-y,z+1/2,-1	{ 2'₀₀₁ \| 1/2 0 1/2 }
7	x,-y+1/2,z,-1	{ m'₀₁₀ \| 0 1/2 0 }
8	x+1/2,y,-z+1/2,-1	{ m'₀₀₁ \| 1/2 0 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	x,-y,-z,+1	2₁₀₀
3	-x,-y,-z,+1	-1
4	-x,y,z,+1	m₁₀₀
5	-x,y,-z,-1	2'₀₁₀
6	-x,-y,z,-1	2'₀₀₁
7	x,-y,z,-1	m'₀₁₀
8	x,y,-z,-1	m'₀₀₁

Label	Atom type	x	y	z	Multiplicity
Cs1	Cs	0.99408	0.25000	0.12889	4
F1	F	0.93570	0.25000	0.45320	4
F2	F	0.63723	0.51890	0.15403	8
F3	F	0.28952	0.56702	0.08931	8
F4	F	0.04500	0.25000	0.83652	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.50000	0.00000	m_x,m_y,m_z	0.04800	-3.23400	0.36000
2	0.00000	0.00000	0.50000	m_x,-m_y,-m_z	0.04800	3.23400	-0.36000
3	0.50000	0.00000	0.00000	m_x,-m_y,m_z	0.04800	3.23400	0.36000
4	0.00000	0.50000	0.50000	m_x,m_y,-m_z	0.04800	-3.23400	-0.36000

Atom	x	y	z	Symmetry constraints on M	M_x	M_z
1	0.20800	0.75000	0.23700	m_x,0,m_z	0.15900	0.57400
2	0.70800	0.75000	0.26300	m_x,0,-m_z	0.15900	-0.57400
3	0.79200	0.25000	0.76300	m_x,0,m_z	0.15900	0.57400
4	0.29200	0.25000	0.73700	m_x,0,-m_z	0.15900	-0.57400

Atom	x	y	z
1	0.99408	0.25000	0.12889
2	0.49408	0.25000	0.37111
3	0.00592	0.75000	0.87111
4	0.50592	0.75000	0.62889

Atom	x	y	z
1	0.93570	0.25000	0.45320
2	0.43570	0.25000	0.04680
3	0.06430	0.75000	0.54680
4	0.56430	0.75000	0.95320

Atom	x	y	z
1	0.63723	0.51890	0.15403
2	0.13723	0.98110	0.34597
3	0.36277	0.48110	0.84597
4	0.86277	0.01890	0.65403
5	0.36277	0.01890	0.84597
6	0.86277	0.48110	0.65403
7	0.63723	0.98110	0.15403
8	0.13723	0.51890	0.34597

Atom	x	y	z
1	0.28952	0.56702	0.08931
2	0.78952	0.93298	0.41069
3	0.71048	0.43298	0.91069
4	0.21048	0.06702	0.58931
5	0.71048	0.06702	0.91069
6	0.21048	0.43298	0.58931
7	0.28952	0.93298	0.08931
8	0.78952	0.56702	0.41069

Atom	x	y	z
1	0.04500	0.25000	0.83652
2	0.54500	0.25000	0.66348
3	0.95500	0.75000	0.16348
4	0.45500	0.75000	0.33652

Reference: V. V. Klepov, K. A. Pace, A. A. Berseneva, J. B. Felder, S. Calder, G. Morrison, Q. Zhang, M. J. Kirkham, D. S. Parker, H.-C. zur Loye, J. Am. Chem. Soc. (2021) 143 11554 - 11567
DOI: 10.1021/jacs.1c04245
Atomic positions from: same reference

Parent space group (paramagnetic phase): Pnma (#62)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 24.1 K
Experiment Temperature: 18 K

Lattice parameters of the magnetic unit cell:
7.3013 7.7141 10.1926 90.00 90 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pnm'a' (#62.447) (standard setting)
    [View symmetry operations]
Transformation to a standard setting: (a,b,c;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: m'm'm (8.4.27)
    [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]

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Mn1	Mn	0.50000	0.50000	0.00000	4	m_x,m_y,m_z	0.048	-3.234	0.36	3.25
Mn2	Mn	0.208	0.75000	0.237	4	m_x,0,m_z	0.159	0.0	0.574	0.60

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.50000	0.00000	m_x,m_y,m_z	0.04800	-3.23400	0.36000
2	0.00000	0.00000	0.50000	m_x,-m_y,-m_z	0.04800	3.23400	-0.36000
3	0.50000	0.00000	0.00000	m_x,-m_y,m_z	0.04800	3.23400	0.36000
4	0.00000	0.50000	0.50000	m_x,m_y,-m_z	0.04800	-3.23400	-0.36000

Atom	x	y	z	Symmetry constraints on M	M_x	M_z
1	0.20800	0.75000	0.23700	m_x,0,m_z	0.15900	0.57400
2	0.70800	0.75000	0.26300	m_x,0,-m_z	0.15900	-0.57400
3	0.79200	0.25000	0.76300	m_x,0,m_z	0.15900	0.57400
4	0.29200	0.25000	0.73700	m_x,0,-m_z	0.15900	-0.57400

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mGM3+	1	1	primary	5

Comments:

NPD
Position structure including cell parameters and except magnetic atoms from a determination at 301K
FM along a
A second magnetic phase is observed below 10K (see #0.727)

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep as primary

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

CsMn2F6 (#0.726)

CsMn₂F₆ (#0.726)