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,-z,+1	{ 2₁₀₀ \| 1/2 0 0 }
3	x,-y+1/2,z,+1	{ m₀₁₀ \| 0 1/2 0 }
4	x+1/2,y+1/2,-z,+1	{ m₀₀₁ \| 1/2 1/2 0 }
5	-x,y+1/2,-z,-1	{ 2'₀₁₀ \| 0 1/2 0 }
6	-x+1/2,-y+1/2,z,-1	{ 2'₀₀₁ \| 1/2 1/2 0 }
7	-x,-y,-z,-1	{ -1' \| 0 }
8	-x+1/2,y,z,-1	{ m'₁₀₀ \| 1/2 0 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	x,-y,-z,+1	2₁₀₀
3	x,-y,z,+1	m₀₁₀
4	x,y,-z,+1	m₀₀₁
5	-x,y,-z,-1	2'₀₁₀
6	-x,-y,z,-1	2'₀₀₁
7	-x,-y,-z,-1	-1'
8	-x,y,z,-1	m'₁₀₀

Label	Atom type	x	y	z	Multiplicity
Cu1	Cu	0.75000	0.25000	0.50000	2
As1	As	0.25000	0.25000	0.2343(4)	2

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.25000	0.25000	0.83740	0,m_y,0	0.00000	3.73000	0.00000
2	0.75000	0.75000	0.16260	0,-m_y,0	0.00000	-3.73000	0.00000

Atom	x	y	z
1	0.75000	0.25000	0.50000
2	0.25000	0.75000	0.50000

Atom	x	y	z
1	0.25000	0.25000	0.23430
2	0.75000	0.75000	0.76570

Reference: M. H. Karigerasi, K. Kang, J. Huang, V. K. Peterson, K. C. Rule, A. J. Studer, A. Schleife, P. Y. Huang, D. P. Shoemaker, PHYSICAL REVIEW MATERIALS (2022) 6 094405
DOI: 10.1103/PhysRevMaterials.6.094405
Atomic positions from: same reference

Parent space group (paramagnetic phase): P4/nmm (#129)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 490 K
Experiment Temperature: 4 K

Lattice parameters of the magnetic unit cell:
3.79950 3.79950 6.33190 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pm'mn (#59.407) (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\|
Mn1	Mn	0.25000	0.25000	0.8374(8)	2	0,m_y,0	0.0	3.73(3)	0.0	3.73

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.25000	0.25000	0.83740	0,m_y,0	0.00000	3.73000	0.00000
2	0.75000	0.75000	0.16260	0,-m_y,0	0.00000	-3.73000	0.00000

[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
mGM5-	2	2	special	primary	1

Comments:

NPD
Coexistence with other phases

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry
2-dim irrep along a special position

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https://www.cryst.ehu.es

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

CuMnAs (#0.881)