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+1/2,+1	{ 2₁₀₀ \| 0 0 1/2 }
4	-x,y,-z,+1	{ 2₀₁₀ \| 0 }
5	-x,-y,-z+1/2,+1	{ -1 \| 0 0 1/2 }
6	x,y,-z,+1	{ m₀₀₁ \| 0 }
7	-x,y,z,+1	{ m₁₀₀ \| 0 }
8	x,-y,z+1/2,+1	{ m₀₁₀ \| 0 0 1/2 }
(0,0,1/2)' + set click here to show and hide
9	x,y,z+1/2,-1	{ 1' \| 0 0 1/2 }
10	-x,-y,z,-1	{ 2'₀₀₁ \| 0 }
11	x,-y,-z,-1	{ 2'₁₀₀ \| 0 }
12	-x,y,-z+1/2,-1	{ 2'₀₁₀ \| 0 0 1/2 }
13	-x,-y,-z,-1	{ -1' \| 0 }
14	x,y,-z+1/2,-1	{ m'₀₀₁ \| 0 0 1/2 }
15	-x,y,z+1/2,-1	{ m'₁₀₀ \| 0 0 1/2 }
16	x,-y,z,-1	{ m'₀₁₀ \| 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
1' + set click here to show and hide
9	x,y,z,-1	1'
10	-x,-y,z,-1	2'₀₀₁
11	x,-y,-z,-1	2'₁₀₀
12	-x,y,-z,-1	2'₀₁₀
13	-x,-y,-z,-1	-1'
14	x,y,-z,-1	m'₀₀₁
15	-x,y,z,-1	m'₁₀₀
16	x,-y,z,-1	m'₀₁₀

Label	Atom type	x	y	z	Multiplicity
Th1	Th	0.00000	0.00000	0.00000	2
Si1	Si	0.50000	0.50000	0.11800	4
C1	C	0.00000	0.00000	0.25000	2

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.50000	0.25000	m_x,0,0	0.61000	0.00000	0.00000
(0,0,1/2)' + set click here to show and hide
2	0.00000	0.50000	0.75000	-m_x,0,0	-0.61000	0.00000	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.00000	0.25000	m_x,0,0	0.61000	0.00000	0.00000
(0,0,1/2)' + set click here to show and hide
2	0.50000	0.00000	0.75000	-m_x,0,0	-0.61000	0.00000	0.00000

Atom	x	y	z
1	0.00000	0.00000	0.00000
(0,0,1/2)' + set click here to show and hide
2	0.00000	0.00000	0.50000

Atom	x	y	z
1	0.50000	0.50000	0.11800
2	0.50000	0.50000	0.38200
(0,0,1/2)' + set click here to show and hide
3	0.50000	0.50000	0.61800
4	0.50000	0.50000	0.88200

Atom	x	y	z
1	0.00000	0.00000	0.25000
(0,0,1/2)' + set click here to show and hide
2	0.00000	0.00000	0.75000

Reference: Y. Xiao, B. Li, Q. Duan, S. Liu, Q. Ren, Y. Lin, Y. Xia, Y. Cui, H. Jiang, S. Wei, Z. RenY, Y. Mei, Y. Sun, S. Fu, S. Tan, Q. Jing, D. Yu, Y.l. Chen, C. Wang, G. Cao, Inorg. Chem. (2024) 63 211 - 218
DOI: 10.1021/acs.inorgchem.3c02988
Atomic positions from: same reference

Parent space group (paramagnetic phase): P4/mmm (#123)
Propagation vector: k1 (0, 0, 1/2)

Transition Temperature: 370 K
Experiment Temperature: 6 K

Lattice parameters of the magnetic unit cell:
4.05400 4.05400 10.56000 90.00 90.00 90.00
Transformation from parent structure: (a,b,2c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P_amma (#51.298) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (c,a,b;0,0,1/4)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: mmm1' (8.2.25)
    [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\|
Cr1_1	Cr	0.00000	0.50000	0.25000	2	m_x,0,0	0.61(3)	0.0	0.0	0.61
Cr1_2	Cr	0.50000	0.00000	0.25000	2	m_x,0,0	0.61(3)	0.0	0.0	0.61

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.50000	0.25000	m_x,0,0	0.61000	0.00000	0.00000
(0,0,1/2)' + set click here to show and hide
2	0.00000	0.50000	0.75000	-m_x,0,0	-0.61000	0.00000	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.00000	0.25000	m_x,0,0	0.61000	0.00000	0.00000
(0,0,1/2)' + set click here to show and hide
2	0.50000	0.00000	0.75000	-m_x,0,0	-0.61000	0.00000	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
mZ5-	2	2	special	primary	2

Comments:

NPD
Position structure except unit cell parameters from a determination at 20K
A similar magnetic structure at 300K with moment 0.59(6) muB instead of 0.61(3) muB
Although the direction of the moments is reported along a, probably any direction on the plane xy can equally fit the data, and therefore on this plane the direction is undetermined. The direction along a corresponds to one of the two distinct maximal MSG.

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry
2-dim irrep along a special direction

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https://www.cryst.ehu.es

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

ThCr2Si2C (#1.778)

ThCr₂Si₂C (#1.778)