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	{ 2₁₀₀ \| 1/2 1/2 0 }
3	-x+1/2,y+1/2,-z,-1	{ 2'₀₁₀ \| 1/2 1/2 0 }
4	-x,-y,z,-1	{ 2'₀₀₁ \| 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	x,-y,-z,+1	2₁₀₀
3	-x,y,-z,-1	2'₀₁₀
4	-x,-y,z,-1	2'₀₀₁

Label	Atom type	x	y	z	Multiplicity
Te1	Te	0.00000	0.50000	0.74660	2
Mo1	Mo	0.00000	0.50000	0.19268	2
O1	O	0.71000	0.15320	0.92450	4
O2	O	0.81650	0.23820	0.29550	4
O3	O	0.82350	0.27910	0.60860	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.47431	m_x,m_y,0	0.70000	3.60000	0.00000
2	0.50000	0.50000	0.52569	m_x,-m_y,0	0.70000	-3.60000	0.00000

Atom	x	y	z
1	0.00000	0.50000	0.74660
2	0.50000	0.00000	0.25340

Atom	x	y	z
1	0.00000	0.50000	0.19268
2	0.50000	0.00000	0.80732

Atom	x	y	z
1	0.71000	0.15320	0.92450
2	0.21000	0.34680	0.07550
3	0.79000	0.65320	0.07550
4	0.29000	0.84680	0.92450

Atom	x	y	z
1	0.81650	0.23820	0.29550
2	0.31650	0.26180	0.70450
3	0.68350	0.73820	0.70450
4	0.18350	0.76180	0.29550

Atom	x	y	z
1	0.82350	0.27910	0.60860
2	0.32350	0.22090	0.39140
3	0.67650	0.77910	0.39140
4	0.17650	0.72090	0.60860

Reference: Chetan Dhital, Chaebin Kim, Brady Wilson, Ram Rai, Matthew Stone, Daniel Pajerowski, Yiqing Hao, Rafael Gonzalez-Hernandez, Jonathan Guerrero Sanchez, Eun Sang Choi, John Bacsa, Martin M. Mourigal, PHYSICAL REVIEW MATERIALS (2025) 9 104412
DOI: 10.1103/vqnq-rb68
Atomic positions from: ICSD #117873

Parent space group (paramagnetic phase): P2₁2₁2 (#18)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 24.8 K
Experiment Temperature: 5 K

Lattice parameters of the magnetic unit cell:
5.23120 5.05500 8.80790 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P2₁2₁'2' (#18.19) (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: 2'2'2 (6.3.19)
    [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\|
Co1	Co	0.00000	0.00000	0.47431	2	m_x,m_y,0	0.7(4)	3.6(1)	0.0	3.67

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.47431	m_x,m_y,0	0.70000	3.60000	0.00000
2	0.50000	0.50000	0.52569	m_x,-m_y,0	0.70000	-3.60000	0.00000

[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	2

Comments:

NSD
Position structure from a determination at 150K retrieved from the 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
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MAGNDATA: A Collection of magnetic structures with portable cif-type files

CoTeMoO6 (#0.1138)

CoTeMoO₆ (#0.1138)