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+1/2,+1	{ 2₀₀₁ \| 0 0 1/2 }
3	-x,-y,-z,+1	{ -1 \| 0 }
4	x,y,-z+1/2,+1	{ m₀₀₁ \| 0 0 1/2 }
5	x-y,-y,-z,-1	{ 2'₁₀₀ \| 0 }
6	-x+y,y,-z+1/2,-1	{ 2'₁₂₀ \| 0 0 1/2 }
7	-x+y,y,z,-1	{ m'₁₀₀ \| 0 }
8	x-y,-y,z+1/2,-1	{ m'₁₂₀ \| 0 0 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-y,z,+1	2₀₀₁
3	-x,-y,-z,+1	-1
4	x,y,-z,+1	m₀₀₁
5	x-y,-y,-z,-1	2'₁₀₀
6	-x+y,y,-z,-1	2'₁₂₀
7	-x+y,y,z,-1	m'₁₀₀
8	x-y,-y,z,-1	m'₁₂₀

Label	Atom type	x	y	z	Multiplicity
Te1	Te	0.333333	0.666667	0.250000	2

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	m_x,2m_x,m_z	2.04500	4.08900	0.00000
2	0.00000	0.00000	0.50000	-m_x,-2m_x,m_z	-2.04500	-4.08900	0.00000

Atom	x	y	z
1	0.33333	0.66667	0.25000
2	0.66667	0.33333	0.75000

Reference: Z. Liu, S. Xu, J. M. DeStefano, E. Rosenberg, T. Zhang, J. Li, M. B. Stone, F. Ye, W. Tian, S. Edwards, R. Cong, S. Pan, C.-W. Chu, L. Deng, E. Morosan, R. M. Fernandes, J.-H. Chu, P. Dai, Phys. Rev. X (2026) 16 031033
DOI: 10.1103/589s-s1yy
Atomic positions from: ICSD #36952

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

Transition Temperature: 307 K
Experiment Temperature: 240 K

Lattice parameters of the magnetic unit cell:
4.1502(3) 4.1502(3) 6.7193(4) 90 90 120
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Cm'c'm (#63.462) (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	0.000000	0.000000	0.000000	2	m_x,2m_x,m_z	2.045(5)	4.089(11)	0.0	3.54

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	m_x,2m_x,m_z	2.04500	4.08900	0.00000
2	0.00000	0.00000	0.50000	-m_x,-2m_x,m_z	-2.04500	-4.08900	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:

NSD (neutron single-crystal diffraction) on CORELLI. The atomic positions and unit-cell parameters used in this file are inherited from ICSD #36952, whose positional structure was determined at 293 K.
Single-k compensated collinear magnetic structure. Mn moments are parallel within each basal-plane layer and antiparallel between adjacent layers along c. The altermagnetic transition temperature is approximately 307 K; the 240 K magnetic intensities were obtained using the 320 K data as the paramagnetic background. Measurements of the freestanding sample and of samples under uniaxial compressive strain along the NN and NNN Mn-Mn bond directions establish that the ordered moments lie along an NNN bond. The three symmetry-equivalent in-plane NNN moment directions reported in the paper are [1 -1 0], [1 2 0], and [-2 -1 0]. This file represents the [1 2 0] orientation domain in the parent hexagonal basis. Its magnetic space group is Cm'c'm (BNS 63.462), with magnetic point group m'm'm.
This symmetry permits an independent c-axis ferromagnetic component mz. The paper discusses a vanishingly small c-axis ferromagnetic moment, but this component is not resolved by the present neutron refinement and the deposited 240 K diffraction model imposed mz = 0. The absolute moment obtained from the JANA2020 refinement is 3.541(12) Bohr magnetons per Mn; this numerical value is from the refinement rather than a moment magnitude quoted in the paper.
See entry #0.800 for a previous reported model, where the direction of the spin on the xy plane was undetermined an arbitrary choice corresponding to a different MSG was done.

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry
2-dimensional irrep along the special order-parameter direction associated
with moments parallel to an in-plane NNN Mn-Mn bond

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

MnTe (#0.1155)