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,z+1/2,+1	{ 2₀₀₁ \| 1/2 0 1/2 }
3	x+1/2,-y+1/2,-z+1/2,+1	{ 2₁₀₀ \| 1/2 1/2 1/2 }
4	-x,y+1/2,-z,+1	{ 2₀₁₀ \| 0 1/2 0 }
5	-x,-y,-z,+1	{ -1 \| 0 }
6	x+1/2,y,-z+1/2,+1	{ m₀₀₁ \| 1/2 0 1/2 }
7	-x+1/2,y+1/2,z+1/2,+1	{ m₁₀₀ \| 1/2 1/2 1/2 }
8	x,-y+1/2,z,+1	{ m₀₁₀ \| 0 1/2 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-y,z,+1	2₀₀₁
3	x,-y,-z,+1	2₁₀₀
4	-x,y,-z,+1	2₀₁₀
5	-x,-y,-z,+1	-1
6	x,y,-z,+1	m₀₀₁
7	-x,y,z,+1	m₁₀₀
8	x,-y,z,+1	m₀₁₀

Label	Atom type	x	y	z	Multiplicity
Si1	Si	0.4074	0.25	0.0734	4
Se1	Se	0.4082	0.25	0.7239	4
Se2	Se	0.5714	0.25	0.2399	4
Se3	Se	0.3332	0.0160	0.2481	8

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.00000	0.00000	0.00000	m_x,m_y,0	0.43000	1.38000
2	0.50000	0.00000	0.50000	-m_x,-m_y,0	-0.43000	-1.38000
3	0.50000	0.50000	0.50000	m_x,-m_y,0	0.43000	-1.38000
4	0.00000	0.50000	0.00000	-m_x,m_y,0	-0.43000	1.38000

Atom	x	y	z	Symmetry constraints on M	M_y
1	0.22830	0.25000	0.51160	0,m_y,0	-4.04000
2	0.27170	0.75000	0.01160	0,-m_y,0	4.04000
3	0.72830	0.25000	0.98840	0,-m_y,0	4.04000
4	0.77170	0.75000	0.48840	0,m_y,0	-4.04000

Atom	x	y	z
1	0.40740	0.25000	0.07340
2	0.09260	0.75000	0.57340
3	0.90740	0.25000	0.42660
4	0.59260	0.75000	0.92660

Atom	x	y	z
1	0.40820	0.25000	0.72390
2	0.09180	0.75000	0.22390
3	0.90820	0.25000	0.77610
4	0.59180	0.75000	0.27610

Atom	x	y	z
1	0.57140	0.25000	0.23990
2	0.92860	0.75000	0.73990
3	0.07140	0.25000	0.26010
4	0.42860	0.75000	0.76010

Atom	x	y	z
1	0.33320	0.01600	0.24810
2	0.16680	0.98400	0.74810
3	0.83320	0.48400	0.25190
4	0.66680	0.51600	0.75190
5	0.66680	0.98400	0.75190
6	0.83320	0.01600	0.25190
7	0.16680	0.51600	0.74810
8	0.33320	0.48400	0.24810

Reference: Feihao Pan, Xunwu Hu, Jiale Huang, Bingxian Shi, Jinchen Wang, Juanjuan Liu, Hongxia Zhang, Daye Xu, Jianfei Qin, Hongliang Wang, Lijie Hao, Kun Cao, Peng Cheng, Dao-Xin Yao, Phys. Rev. B (2023) 107 224423
DOI: 10.1103/PhysRevB.107.224423
Atomic positions from: same reference

Parent space group (paramagnetic phase): Pnma (#62)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 110 K
Experiment Temperature: 80 K

Lattice parameters of the magnetic unit cell:
13.020 7.544 6.119 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pnma.1 (#62.441) (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: mmm.1 (8.1.24)
    [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\|
Fe1	Fe	0	0	0	4	m_x,m_y,0	0.43	1.38	0.0	1.45
Fe2	Fe	0.2283	0.25	0.5116	4	0,m_y,0	0.0	-4.04	0.0	4.04

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.00000	0.00000	0.00000	m_x,m_y,0	0.43000	1.38000
2	0.50000	0.00000	0.50000	-m_x,-m_y,0	-0.43000	-1.38000
3	0.50000	0.50000	0.50000	m_x,-m_y,0	0.43000	-1.38000
4	0.00000	0.50000	0.00000	-m_x,m_y,0	-0.43000	1.38000

Atom	x	y	z	Symmetry constraints on M	M_y
1	0.22830	0.25000	0.51160	0,m_y,0	-4.04000
2	0.27170	0.75000	0.01160	0,-m_y,0	4.04000
3	0.72830	0.25000	0.98840	0,-m_y,0	4.04000
4	0.77170	0.75000	0.48840	0,m_y,0	-4.04000

[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
mGM1+	1	1	general	primary	3

Comments:

NPD. Rietveld refinements were performed with the FULLPROF SUITE and representation analysis with SARAh.
The Fe positions are those refined at 80 K, whereas the non-magnetic atomic positions and cell parameters used here are from the 300 K XRD refinement reported in the same work.

Comments (symmetry):

k-maximal magnetic symmetry
1-dim irrep

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

Fe2SiSe4 (#0.1168)

Fe₂SiSe₄ (#0.1168)