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+1/2,-z,+1	{ 2₀₁₀ \| 0 1/2 0 }
3	-x,-y,-z,+1	{ -1 \| 0 }
4	x,-y+1/2,z,+1	{ m₀₁₀ \| 0 1/2 0 }
5	x+1/2,-y+1/2,-z+1/2,-1	{ 2'₁₀₀ \| 1/2 1/2 1/2 }
6	-x+1/2,-y,z+1/2,-1	{ 2'₀₀₁ \| 1/2 0 1/2 }
7	-x+1/2,y+1/2,z+1/2,-1	{ m'₁₀₀ \| 1/2 1/2 1/2 }
8	x+1/2,y,-z+1/2,-1	{ m'₀₀₁ \| 1/2 0 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,y,-z,+1	2₀₁₀
3	-x,-y,-z,+1	-1
4	x,-y,z,+1	m₀₁₀
5	x,-y,-z,-1	2'₁₀₀
6	-x,-y,z,-1	2'₀₀₁
7	-x,y,z,-1	m'₁₀₀
8	x,y,-z,-1	m'₀₀₁

Label	Atom type	x	y	z	Multiplicity
Se1	Se	0.82200	0.25000	0.64743	4
F1	F	0.84260	0.04610	0.06890	8
O1	O	0.67280	0.25000	0.41040	4
O2	O	0.54530	0.62380	0.07070	8

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.09551	0.06739	0.24929	m_x,m_y,m_z	4.34000
2	0.90449	0.56739	0.75071	-m_x,m_y,-m_z	-4.34000
3	0.90449	0.93261	0.75071	m_x,m_y,m_z	4.34000
4	0.09551	0.43261	0.24929	-m_x,m_y,-m_z	-4.34000
5	0.59551	0.43261	0.25071	-m_x,m_y,m_z	4.34000
6	0.40449	0.93261	0.74929	m_x,m_y,-m_z	-4.34000
7	0.40449	0.56739	0.74929	-m_x,m_y,m_z	4.34000
8	0.59551	0.06739	0.25071	m_x,m_y,-m_z	-4.34000

Atom	x	y	z
1	0.82200	0.25000	0.64743
2	0.17800	0.75000	0.35257
3	0.32200	0.25000	0.85257
4	0.67800	0.75000	0.14743

Atom	x	y	z
1	0.84260	0.04610	0.06890
2	0.15740	0.54610	0.93110
3	0.15740	0.95390	0.93110
4	0.84260	0.45390	0.06890
5	0.34260	0.45390	0.43110
6	0.65740	0.95390	0.56890
7	0.65740	0.54610	0.56890
8	0.34260	0.04610	0.43110

Atom	x	y	z
1	0.67280	0.25000	0.41040
2	0.32720	0.75000	0.58960
3	0.17280	0.25000	0.08960
4	0.82720	0.75000	0.91040

Atom	x	y	z
1	0.54530	0.62380	0.07070
2	0.45470	0.12380	0.92930
3	0.45470	0.37620	0.92930
4	0.54530	0.87620	0.07070
5	0.04530	0.87620	0.42930
6	0.95470	0.37620	0.57070
7	0.95470	0.12380	0.57070
8	0.04530	0.62380	0.42930

Reference: T. Zhu, O. Mentre, H. Yang, Y. Jin, X. Zhang, Á. M. Arevalo-Lopez, C. Ritter, K.-Y. Choi, M. Lu, Inorg. Chem. (2021) 60 12001 - 12008
DOI: 10.1021/acs.inorgchem.1c01074
Atomic positions from: same reference

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

Transition Temperature: 26 K
Experiment Temperature: 1.5 K

Lattice parameters of the magnetic unit cell:
7.49580 10.33820 5.47170 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pn'ma' (#62.448) (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: 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	0.09551	0.06739	0.24929	8	m_x,m_y,m_z	0.0	0.0	4.34(1)	4.34

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.09551	0.06739	0.24929	m_x,m_y,m_z	4.34000
2	0.90449	0.56739	0.75071	-m_x,m_y,-m_z	-4.34000
3	0.90449	0.93261	0.75071	m_x,m_y,m_z	4.34000
4	0.09551	0.43261	0.24929	-m_x,m_y,-m_z	-4.34000
5	0.59551	0.43261	0.25071	-m_x,m_y,m_z	4.34000
6	0.40449	0.93261	0.74929	m_x,m_y,-m_z	-4.34000
7	0.40449	0.56739	0.74929	-m_x,m_y,m_z	4.34000
8	0.59551	0.06739	0.25071	m_x,m_y,-m_z	-4.34000

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mGM4+	1	1	primary	3

Comments:

NPD
Position structure from a determination at room temperature
Possible FM along b

Comments (symmetry):

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

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https://www.cryst.ehu.es

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

Mn2SeO3F2 (#0.755)

Mn₂SeO₃F₂ (#0.755)