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	z,x,y,+1	{ 3⁺₁₁₁ \| 0 }
3	y,z,x,+1	{ 3^-₁₁₁ \| 0 }
4	-x,-y,-z,+1	{ -1 \| 0 }
5	-z,-x,-y,+1	{ -3⁺₁₁₁ \| 0 }
6	-y,-z,-x,+1	{ -3^-₁₁₁ \| 0 }
7	-y,-x,-z,-1	{ 2'_1-10 \| 0 }
8	-z,-y,-x,-1	{ 2'_-101 \| 0 }
9	-x,-z,-y,-1	{ 2'_01-1 \| 0 }
10	y,x,z,-1	{ m'_1-10 \| 0 }
11	z,y,x,-1	{ m'_-101 \| 0 }
12	x,z,y,-1	{ m'_01-1 \| 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	z,x,y,+1	3⁺₁₁₁
3	y,z,x,+1	3^-₁₁₁
4	-x,-y,-z,+1	-1
5	-z,-x,-y,+1	-3⁺₁₁₁
6	-y,-z,-x,+1	-3^-₁₁₁
7	-y,-x,-z,-1	2'_1-10
8	-z,-y,-x,-1	2'_-101
9	-x,-z,-y,-1	2'_01-1
10	y,x,z,-1	m'_1-10
11	z,y,x,-1	m'_-101
12	x,z,y,-1	m'_01-1

Label	Atom type	x	y	z	Multiplicity
C1	C	0.50000	0.50000	0.50000	1

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	m_x,m_x,m_x	-1.84000	-1.84000	-1.84000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.50000	0.50000	m_x,m_x,m_x	0.64800	0.64800	0.64800
2	0.50000	0.00000	0.50000	m_x,m_x,m_x	0.64800	0.64800	0.64800
3	0.50000	0.50000	0.00000	m_x,m_x,m_x	0.64800	0.64800	0.64800

Atom	x	y	z
1	0.50000	0.50000	0.50000

Reference: Tingting Qi, Qiang Zhang, Yinghua Liang, Ping-Zhan Si, Jihoon Park, Zhong Zhang, Chul-Jin Choi, Qiong Wu, J. Supercond. Nov. Magn. (2026) 39 95
DOI: 10.1007/s10948-026-07196-7
Atomic positions from: same reference

Parent space group (paramagnetic phase): Pm-3m (#221)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 870 K
Experiment Temperature: 300 K

Lattice parameters of the magnetic unit cell:
3.8682 3.8682 3.8682 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: R-3m' (#166.101) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (a-b,b-c,a+b+c;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: -3m' (20.5.75)
    [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	0.00000	0.00000	0.00000	1	m_x,m_x,m_x	-1.840(8)	-1.840(8)	-1.840(8)	3.19
Mn2	Mn	0.00000	0.50000	0.50000	3	m_x,m_x,m_x	0.648(9)	0.648(9)	0.648(9)	1.12

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	m_x,m_x,m_x	-1.84000	-1.84000	-1.84000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.50000	0.50000	m_x,m_x,m_x	0.64800	0.64800	0.64800
2	0.50000	0.00000	0.50000	m_x,m_x,m_x	0.64800	0.64800	0.64800
3	0.50000	0.50000	0.00000	m_x,m_x,m_x	0.64800	0.64800	0.64800

[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
mGM4+	3	3	special	primary	2

Comments:

NPD. Structure and magnetic-structure refinements were performed with GSAS-II.

Comments (symmetry):

Powder NPD could not distinguish the [001] and [111] moment directions; the [111] model was selected using DFT total-energy calculations.

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

Mn4C (#0.1160)

Mn₄C (#0.1160)