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	0.18490	0.20370	0.93200	1.	4
O2	O	0.17900	0.17560	0.55480	1.	4
O3	O	0.37830	0.94640	0.24450	1.	4

Atom	x	y	z	Symmetry constraints on M
1	0.98730	0.05180	0.24120	m_x,m_y,m_z
2	0.01270	0.94820	0.75880	m_x,m_y,m_z
3	0.51270	0.55180	0.25880	m_x,-m_y,m_z
4	0.48730	0.44820	0.74120	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	2.55000	0.00000	2.55000
2	0.00000	0.50000	0.00000	m_x,-m_y,m_z	2.55000	0.00000	2.55000

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	-0.11200	0.00000	-0.11200
2	0.00000	0.50000	0.50000	m_x,-m_y,m_z	-0.11200	0.00000	-0.11200

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	0.18490	0.20370	0.93200
2	0.81510	0.79630	0.06800
3	0.31510	0.70370	0.56800
4	0.68490	0.29630	0.43200

Atom	x	y	z
1	0.17900	0.17560	0.55480
2	0.82100	0.82440	0.44520
3	0.32100	0.67560	0.94520
4	0.67900	0.32440	0.05480

Atom	x	y	z
1	0.37830	0.94640	0.24450
2	0.62170	0.05360	0.75550
3	0.12170	0.44640	0.25550
4	0.87830	0.55360	0.74450

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 #429763

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: 300 K

Lattice parameters of the magnetic unit cell:
5.20310 5.36560 7.58930 90.00 90.01 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	0.98730	0.05180	0.24120	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	2.55(7)	2.55	3.61
Re2	Re	0.50000	0.00000	0.00000	0.9446	2	m_x,m_y,m_z	-0.112(3)	-0.112	0.16

Atom	x	y	z	Symmetry constraints on M
1	0.98730	0.05180	0.24120	m_x,m_y,m_z
2	0.01270	0.94820	0.75880	m_x,m_y,m_z
3	0.51270	0.55180	0.25880	m_x,-m_y,m_z
4	0.48730	0.44820	0.74120	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	2.55000	0.00000	2.55000
2	0.00000	0.50000	0.00000	m_x,-m_y,m_z	2.55000	0.00000	2.55000

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	-0.11200	0.00000	-0.11200
2	0.00000	0.50000	0.50000	m_x,-m_y,m_z	-0.11200	0.00000	-0.11200

[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 the same temperature

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 (#0.546)

Mn₂FeReO₆ (#0.546)