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,y,-z+1/2,+1	{ 2₁₂₀ \| 0 0 1/2 }
3	-x,-y,-z,+1	{ -1 \| 0 }
4	x-y,-y,z+1/2,+1	{ m₁₂₀ \| 0 0 1/2 }
5	x-y,-y,-z,-1	{ 2'₁₀₀ \| 0 }
6	-x,-y,z+1/2,-1	{ 2'₀₀₁ \| 0 0 1/2 }
7	-x+y,y,z,-1	{ m'₁₀₀ \| 0 }
8	x,y,-z+1/2,-1	{ m'₀₀₁ \| 0 0 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x+y,y,-z,+1	2₁₂₀
3	-x,-y,-z,+1	-1
4	x-y,-y,z,+1	m₁₂₀
5	x-y,-y,-z,-1	2'₁₀₀
6	-x,-y,z,-1	2'₀₀₁
7	-x+y,y,z,-1	m'₁₀₀
8	x,y,-z,-1	m'₀₀₁

Label	Atom type	x	y	z	Multiplicity
Ga1	Ga	0.3333	0.6667	0.7500	2

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.67220	0.83610	0.25000	m_x,m_y,0	-1.18000	1.18000
2	0.16390	0.83610	0.25000	-m_x+m_y,m_y,0	2.36000	1.18000
3	0.32780	0.16390	0.75000	m_x,m_y,0	-1.18000	1.18000
4	0.83610	0.16390	0.75000	-m_x+m_y,m_y,0	2.36000	1.18000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.83610	0.67220	0.75000	m_x,2m_x,0	-1.18000	-2.36000	0.00000
2	0.16390	0.32780	0.25000	m_x,2m_x,0	-1.18000	-2.36000	0.00000

Atom	x	y	z
1	0.33330	0.66670	0.75000
2	0.66670	0.33330	0.25000

Reference: Tsung-Han Yang, Satoshi Okamoto, D. Alan Tennant, Michael A. McGuire, Qiang Zhang, Nature Communications (2026) 17 5063
DOI: 10.1038/s41467-026-71683-7
Atomic positions from: same reference

Parent space group (paramagnetic phase): P63/mmc (#194)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 485 K
Experiment Temperature: 350 K

Lattice parameters of the magnetic unit cell:
5.4078(9) 5.4078(9) 4.3568(2) 90.00 90.00 120.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Cm'cm' (#63.464) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (a,a+2b,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	0.6722(3)	0.8361(5)	0.2500	4	m_x,m_y,0	-1.18(17)	1.18(17)	0.0	2.04
Mn2	Mn	0.8361(7)	0.6722(3)	0.7500	2	m_x,2m_x,0	-1.18(17)	-2.36(17)	0.0	2.04

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.67220	0.83610	0.25000	m_x,m_y,0	-1.18000	1.18000
2	0.16390	0.83610	0.25000	-m_x+m_y,m_y,0	2.36000	1.18000
3	0.32780	0.16390	0.75000	m_x,m_y,0	-1.18000	1.18000
4	0.83610	0.16390	0.75000	-m_x+m_y,m_y,0	2.36000	1.18000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.83610	0.67220	0.75000	m_x,2m_x,0	-1.18000	-2.36000	0.00000
2	0.16390	0.32780	0.25000	m_x,2m_x,0	-1.18000	-2.36000	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	presence
mGM6+	2	2	special	primary	2
mGM4+	1	1		secondary	1	no

Comments:

NPD.
High-resolution neutron powder diffraction on POWGEN.
Refinement with GSAS-II.
The structure is represented in the parent hexagonal crystallographic cell.

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry
The symmetry constraints on the Mn moments indicated in the paper have been corrected, to be consistent with the Figure in the paper.
2-dim irrep along a special direction as primary
Secondary irrep allowed is not present

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

Mn3Ga (#0.1181)

Mn₃Ga (#0.1181)