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+1/2,-z,+1	{ 2₀₁₀ \| 0 1/2 0 }
3	-x+1/2,y+1/2,z+1/2,+1	{ m₁₀₀ \| 1/2 1/2 1/2 }
4	x+1/2,y,-z+1/2,+1	{ m₀₀₁ \| 1/2 0 1/2 }
5	x+1/2,-y+1/2,-z+1/2,-1	{ 2'₁₀₀ \| 1/2 1/2 1/2 }
6	-x+1/2,-y,z+1/2,-1	{ 2'₀₀₁ \| 1/2 0 1/2 }
7	-x,-y,-z,-1	{ -1' \| 0 }
8	x,-y+1/2,z,-1	{ m'₀₁₀ \| 0 1/2 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,y,-z,+1	2₀₁₀
3	-x,y,z,+1	m₁₀₀
4	x,y,-z,+1	m₀₀₁
5	x,-y,-z,-1	2'₁₀₀
6	-x,-y,z,-1	2'₀₀₁
7	-x,-y,-z,-1	-1'
8	x,-y,z,-1	m'₀₁₀

Label	Atom type	x	y	z	Multiplicity
Sb1	Sb	0.52620	0.25000	0.83919	4
S1	S	0.50360	0.25000	0.60770	4
S2	S	0.78710	0.25000	0.28870	4
S3	S	0.67150	0.25000	0.01050	4

Atom	x	y	z	Symmetry constraints on M	M_x
1	0.15390	0.25000	0.04520	m_x,0,m_z	2.37000
2	0.84610	0.75000	0.95480	-m_x,0,-m_z	-2.37000
3	0.34610	0.75000	0.54520	m_x,0,-m_z	2.37000
4	0.65390	0.25000	0.45480	-m_x,0,m_z	-2.37000

Atom	x	y	z
1	0.52620	0.25000	0.83919
2	0.47380	0.75000	0.16081
3	0.97380	0.75000	0.33919
4	0.02620	0.25000	0.66081

Atom	x	y	z
1	0.50360	0.25000	0.60770
2	0.49640	0.75000	0.39230
3	0.99640	0.75000	0.10770
4	0.00360	0.25000	0.89230

Atom	x	y	z
1	0.78710	0.25000	0.28870
2	0.21290	0.75000	0.71130
3	0.71290	0.75000	0.78870
4	0.28710	0.25000	0.21130

Atom	x	y	z
1	0.67150	0.25000	0.01050
2	0.32850	0.75000	0.98950
3	0.82850	0.75000	0.51050
4	0.17150	0.25000	0.48950

Reference: Chen Li, Ke Liu, Yiming Wang, Chenjie Lou, Nana Li, Jiajia Feng, Haoming Cheng, Qi Feng, Dequan Jiang, Jiazheng Hao, Xiaoli Ma, Ting Wen, Lunhua He, Xiaohui Yu, Binbin Yue, Yonggang Wang, J. Am. Chem. Soc. (2025) 147 8642 - 8651
DOI: 10.1021/jacs.4c17892
Atomic positions from: ICSD #2691749.

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

Transition Temperature: 80 K
Experiment Temperature: 5 K

Lattice parameters of the magnetic unit cell:
8.66520 3.61880 12.87200 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pnm'a (#62.444) (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'mm (8.3.26)
    [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\|
Cr1	Cr	0.15390	0.25000	0.04520	4	m_x,0,m_z	2.37	0.0	0.0	2.37

Atom	x	y	z	Symmetry constraints on M	M_x
1	0.15390	0.25000	0.04520	m_x,0,m_z	2.37000
2	0.84610	0.75000	0.95480	-m_x,0,-m_z	-2.37000
3	0.34610	0.75000	0.54520	m_x,0,-m_z	2.37000
4	0.65390	0.25000	0.45480	-m_x,0,m_z	-2.37000

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mGM4-	1	1	primary	2

Comments:

NPD
Position structure here is room temperature model retrieved from ICSD

Comments (symmetry):

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

Bilbao Crystallographic Server
https://www.cryst.ehu.es

For comments, please mail to
administrador.bcs@ehu.eus

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

CrSbS3 (#0.1147)

CrSbS₃ (#0.1147)