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+1/2,-z,+1	{ 2₁₀₀ \| 1/2 1/2 0 }
3	-x,y+1/2,-z+1/2,+1	{ 2₀₁₀ \| 0 1/2 1/2 }
4	-x+1/2,-y,z+1/2,+1	{ 2₀₀₁ \| 1/2 0 1/2 }
5	z,x,y,+1	{ 3⁺₁₁₁ \| 0 }
6	y,z,x,+1	{ 3^-₁₁₁ \| 0 }
7	-y,z+1/2,-x+1/2,+1	{ 3^-_1-1-1 \| 0 1/2 1/2 }
8	-z+1/2,-x,y+1/2,+1	{ 3⁺_1-1-1 \| 1/2 0 1/2 }
9	-y+1/2,-z,x+1/2,+1	{ 3^-_-11-1 \| 1/2 0 1/2 }
10	z+1/2,-x+1/2,-y,+1	{ 3⁺_-11-1 \| 1/2 1/2 0 }
11	y+1/2,-z+1/2,-x,+1	{ 3^-_-1-11 \| 1/2 1/2 0 }
12	-z,x+1/2,-y+1/2,+1	{ 3⁺_-1-11 \| 0 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	2₀₁₀
4	-x,-y,z,+1	2₀₀₁
5	z,x,y,+1	3⁺₁₁₁
6	y,z,x,+1	3^-₁₁₁
7	-y,z,-x,+1	3^-_1-1-1
8	-z,-x,y,+1	3⁺_1-1-1
9	-y,-z,x,+1	3^-_-11-1
10	z,-x,-y,+1	3⁺_-11-1
11	y,-z,-x,+1	3^-_-1-11
12	-z,x,-y,+1	3⁺_-1-11

Label	Atom type	x	y	z	Multiplicity
Ir1	Ir	0.6829(4)	0.6829(4)	0.6829(4)	4
Ge1	Ge	0.066(1)	0.066(1)	0.066(1)	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.11870	0.20740	0.45440	m_x,m_y,m_z	1.51000	1.80000	-1.80000
2	0.61870	0.29260	0.54560	m_x,-m_y,-m_z	1.51000	-1.80000	1.80000
3	0.88130	0.70740	0.04560	-m_x,m_y,-m_z	-1.51000	1.80000	1.80000
4	0.38130	0.79260	0.95440	-m_x,-m_y,m_z	-1.51000	-1.80000	-1.80000
5	0.45440	0.11870	0.20740	m_z,m_x,m_y	-1.80000	1.51000	1.80000
6	0.20740	0.45440	0.11870	m_y,m_z,m_x	1.80000	-1.80000	1.51000
7	0.79260	0.95440	0.38130	-m_y,m_z,-m_x	-1.80000	-1.80000	-1.51000
8	0.04560	0.88130	0.70740	-m_z,-m_x,m_y	1.80000	-1.51000	1.80000
9	0.29260	0.54560	0.61870	-m_y,-m_z,m_x	-1.80000	1.80000	1.51000
10	0.95440	0.38130	0.79260	m_z,-m_x,-m_y	-1.80000	-1.51000	-1.80000
11	0.70740	0.04560	0.88130	m_y,-m_z,-m_x	1.80000	1.80000	-1.51000
12	0.54560	0.61870	0.29260	-m_z,m_x,-m_y	1.80000	1.51000	-1.80000

Atom	x	y	z
1	0.68290	0.68290	0.68290
2	0.18290	0.81710	0.31710
3	0.31710	0.18290	0.81710
4	0.81710	0.31710	0.18290

Atom	x	y	z
1	0.06600	0.06600	0.06600
2	0.56600	0.43400	0.93400
3	0.93400	0.56600	0.43400
4	0.43400	0.93400	0.56600

Reference: A. E. Hall, P. Manuel, D. D. Khalyavin, F. Orlandi, D. A. Mayoh, L.-J. Chang, Y.-S. Chen, D. G. C. Jonas, M. R. Lees, G. Balakrishnan, PHYSICAL REVIEW MATERIALS (2023) 7 114402
DOI: 10.1103/PhysRevMaterials.7.114402
Atomic positions from: same reference

Parent space group (paramagnetic phase): P2₁3 (#198)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 230(2) K
Experiment Temperature: 5 K

Lattice parameters of the magnetic unit cell:
6.49081(7) 6.49081(7) 6.49081(7) 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P2₁3.1 (#198.9) (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: 23 (28.1.107)
    [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	0.1187(14)	0.2074(10)	0.4544(8)	12	m_x,m_y,m_z	1.51(2)	1.8(3)	-1.8(2)	2.96

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.11870	0.20740	0.45440	m_x,m_y,m_z	1.51000	1.80000	-1.80000
2	0.61870	0.29260	0.54560	m_x,-m_y,-m_z	1.51000	-1.80000	1.80000
3	0.88130	0.70740	0.04560	-m_x,m_y,-m_z	-1.51000	1.80000	1.80000
4	0.38130	0.79260	0.95440	-m_x,-m_y,m_z	-1.51000	-1.80000	-1.80000
5	0.45440	0.11870	0.20740	m_z,m_x,m_y	-1.80000	1.51000	1.80000
6	0.20740	0.45440	0.11870	m_y,m_z,m_x	1.80000	-1.80000	1.51000
7	0.79260	0.95440	0.38130	-m_y,m_z,-m_x	-1.80000	-1.80000	-1.51000
8	0.04560	0.88130	0.70740	-m_z,-m_x,m_y	1.80000	-1.51000	1.80000
9	0.29260	0.54560	0.61870	-m_y,-m_z,m_x	-1.80000	1.80000	1.51000
10	0.95440	0.38130	0.79260	m_z,-m_x,-m_y	-1.80000	-1.51000	-1.80000
11	0.70740	0.04560	0.88130	m_y,-m_z,-m_x	1.80000	1.80000	-1.51000
12	0.54560	0.61870	0.29260	-m_z,m_x,-m_y	1.80000	1.51000	-1.80000

[Show all magnetic atoms in unit cell and their moment relations]

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mGM1	1	1	primary	3

Comments:

NPD
The moment modulus is reported to be 2.92(1), but this is not consistent with the reported moment components, which yield 2.96. The monent components have been assumed correct.

Comments (symmetry):

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

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

Mn3IrGe (#0.1006)

Mn₃IrGe (#0.1006)