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	{ 2₁₀₀ \| 0 }
3	-x,-y,-z,+1	{ -1 \| 0 }
4	-x,y,z,+1	{ m₁₀₀ \| 0 }
5	-x,y,-z+1/2,-1	{ 2'₀₁₀ \| 0 0 1/2 }
6	-x,-y,z+1/2,-1	{ 2'₀₀₁ \| 0 0 1/2 }
7	x,-y,z+1/2,-1	{ m'₀₁₀ \| 0 0 1/2 }
8	x,y,-z+1/2,-1	{ m'₀₀₁ \| 0 0 1/2 }
(1/2,1/2,0) + set click here to show and hide
9	x+1/2,y+1/2,z,+1	{ 1 \| 1/2 1/2 0 }
10	x+1/2,-y+1/2,-z,+1	{ 2₁₀₀ \| 1/2 1/2 0 }
11	-x+1/2,-y+1/2,-z,+1	{ -1 \| 1/2 1/2 0 }
12	-x+1/2,y+1/2,z,+1	{ m₁₀₀ \| 1/2 1/2 0 }
13	-x+1/2,y+1/2,-z+1/2,-1	{ 2'₀₁₀ \| 1/2 1/2 1/2 }
14	-x+1/2,-y+1/2,z+1/2,-1	{ 2'₀₀₁ \| 1/2 1/2 1/2 }
15	x+1/2,-y+1/2,z+1/2,-1	{ m'₀₁₀ \| 1/2 1/2 1/2 }
16	x+1/2,y+1/2,-z+1/2,-1	{ m'₀₀₁ \| 1/2 1/2 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
Ni1	Ni	0	0.07224(9)	0.25	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.36150	0.25000	m_x,0,0	2.82000	0.00000	0.00000
2	0.00000	0.63850	0.75000	m_x,0,0	2.82000	0.00000	0.00000
(1/2,1/2,0) + set click here to show and hide
3	0.50000	0.86150	0.25000	m_x,0,0	2.82000	0.00000	0.00000
4	0.50000	0.13850	0.75000	m_x,0,0	2.82000	0.00000	0.00000

Atom	x	y	z
1	0.00000	0.07224	0.25000
2	0.00000	0.92776	0.75000
(1/2,1/2,0) + set click here to show and hide
3	0.50000	0.57224	0.25000
4	0.50000	0.42776	0.75000

Reference: Yawei Gao, Xinqi Zheng, Hui Wu, Juping Xu, He Huang, Dingsong Wang, Hao Liu, Shanshan Zhen, Yang Pan, Lei Xi, Guyue Wang, Zixiao Zhang, Guangrui Zhang, Anxu Ma, Zhe Chen, Dan Liu, Zhaojun Mo, Jiawang Xu, Wen Yin, Shouguo Wang, Baogen Shen, Adv. Electron. Mater. (2025) 11 2500119
DOI: 10.1002/aelm.202500119
Atomic positions from: same reference

Parent space group (paramagnetic phase): Cmcm (#63)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 27 K
Experiment Temperature: 20 K

Lattice parameters of the magnetic unit cell:
3.7996(1) 10.4068(5) 4.3179(2) 90 90 90
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Cmc'm' (#63.463) (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\|
Nd1	Nd	0	0.36150(9)	0.25	4	m_x,0,0	2.82(2)	0.0	0.0	2.82

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.36150	0.25000	m_x,0,0	2.82000	0.00000	0.00000
2	0.00000	0.63850	0.75000	m_x,0,0	2.82000	0.00000	0.00000
(1/2,1/2,0) + set click here to show and hide
3	0.50000	0.86150	0.25000	m_x,0,0	2.82000	0.00000	0.00000
4	0.50000	0.13850	0.75000	m_x,0,0	2.82000	0.00000	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	1

Comments:

NPD.
Ferromagnetic Nd arrangement with the moments strictly along a and no detectable ordered Ni moment.
Although the refinement was implemented by the authors as a separate P1 magnetic phase and they state that no Shubnikov group described the structure properly, the reported magnetic arrangement has in fact the MSG Cmc'm' (BNS 63.463) as its magnetic symmetry, which is used here.

Comments (symmetry):

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

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

NdNi (#0.1197)