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	{ -1 \| 0 }
3	-x+1/2,y+1/2,-z+1/2,-1	{ 2'₀₁₀ \| 1/2 1/2 1/2 }
4	x+1/2,-y+1/2,z+1/2,-1	{ m'₀₁₀ \| 1/2 1/2 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-y,-z,+1	-1
3	-x,y,-z,-1	2'₀₁₀
4	x,-y,z,-1	m'₀₁₀

Label	Atom type	x	y	z	Occupancy	Multiplicity
Re1	Re	0.50000	0.00000	0.50000	0.0554	2
Fe2	Fe	0.50000	0.00000	0.00000	0.0554	2
O1	O	0.19000	0.19300	0.93360	1.	4
O2	O	0.18000	0.18300	0.55870	1.	4
O3	O	0.38210	0.94470	0.24900	1.	4

Atom	x	y	z	Symmetry constraints on M
1	0.98000	0.06000	0.23020	m_x,m_y,m_z
2	0.02000	0.94000	0.76980	m_x,m_y,m_z
3	0.52000	0.56000	0.26980	m_x,-m_y,m_z
4	0.48000	0.44000	0.73020	m_x,-m_y,m_z

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.00000	0.50000	m_x,m_y,m_z	2.81000	0.00000	2.81000
2	0.00000	0.50000	0.00000	m_x,-m_y,m_z	2.81000	0.00000	2.81000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.00000	0.00000	m_x,m_y,m_z	-0.12200	0.00000	-0.12200
2	0.00000	0.50000	0.50000	m_x,-m_y,m_z	-0.12200	0.00000	-0.12200

Atom	x	y	z
1	0.50000	0.00000	0.50000
2	0.00000	0.50000	0.00000

Atom	x	y	z
1	0.50000	0.00000	0.00000
2	0.00000	0.50000	0.50000

Atom	x	y	z
1	0.19000	0.19300	0.93360
2	0.81000	0.80700	0.06640
3	0.31000	0.69300	0.56640
4	0.69000	0.30700	0.43360

Atom	x	y	z
1	0.18000	0.18300	0.55870
2	0.82000	0.81700	0.44130
3	0.32000	0.68300	0.94130
4	0.68000	0.31700	0.05870

Atom	x	y	z
1	0.38210	0.94470	0.24900
2	0.61790	0.05530	0.75100
3	0.11790	0.44470	0.25100
4	0.88210	0.55530	0.74900

Reference: M.-R. Li, M. Retuerto, Z. Deng, P. W. Stephens, M. Croft, Q. Huang, H. Wu, X. Deng, G. Kotliar, J. Sanchez-Benitez, J. Hadermann, D. Walker, M. Greenblatt, Angew. Chem. Int. Ed. (2015) 54 12069 - 12073
DOI: 10.1002/anie.201506456
Atomic positions from: ICSD #429764

Parent space group (paramagnetic phase): P2₁/c (#14) (non-standard)
Transformation to a standard setting: (a,b,-a+c;0,0,0)
    [View matrix form]
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 520 K
Experiment Temperature: 250 K

Lattice parameters of the magnetic unit cell:
5.19780 5.36050 7.58150 90.00 89.918 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P2₁'/c' (#14.79) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (a,b,-a+c;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: 2'/m' (5.5.16)
    [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	Occupancy	Multiplicity	Symmetry constraints on M	M_x	M_z	\|M\|
Mn1	Mn	0.98000	0.06000	0.23020	1.	4	m_x,m_y,m_z	0.0	0.0	0.00
Fe1	Fe	0.50000	0.00000	0.50000	0.9446	2	m_x,m_y,m_z	2.81(7)	2.81	3.98
Re2	Re	0.50000	0.00000	0.00000	0.9446	2	m_x,m_y,m_z	-0.122(3)	-0.122	0.17

Atom	x	y	z	Symmetry constraints on M
1	0.98000	0.06000	0.23020	m_x,m_y,m_z
2	0.02000	0.94000	0.76980	m_x,m_y,m_z
3	0.52000	0.56000	0.26980	m_x,-m_y,m_z
4	0.48000	0.44000	0.73020	m_x,-m_y,m_z

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.00000	0.50000	m_x,m_y,m_z	2.81000	0.00000	2.81000
2	0.00000	0.50000	0.00000	m_x,-m_y,m_z	2.81000	0.00000	2.81000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.00000	0.00000	m_x,m_y,m_z	-0.12200	0.00000	-0.12200
2	0.00000	0.50000	0.50000	m_x,-m_y,m_z	-0.12200	0.00000	-0.12200

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mGM2+	1	1	primary	9

Comments:

NPD
Non-standard parent setting P2_1/n
Ferrimagnetic on the plane ac
mx and mz components of Fe and Re sites have been constrained to have equal values
See #0.541 for a quite different model under the same MSG at 300K

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep as primary
The structure was incorrectly assigned the MSG P2_1/n. Here the correct one is used (P2_1'/n': P2_1'/c' in a non-standard setting).

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

Mn2FeReO6 (#0.547)

Mn₂FeReO₆ (#0.547)