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+1/2,-z,+1	{ 2₁₀₀ \| 1/2 1/2 0 }
3	-x,-y,-z,+1	{ -1 \| 0 }
4	-x+1/2,y+1/2,z,+1	{ m₁₀₀ \| 1/2 1/2 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	x,-y,-z,+1	2₁₀₀
3	-x,-y,-z,+1	-1
4	-x,y,z,+1	m₁₀₀

Label	Atom type	x	y	z	Multiplicity
O1	O	0.11240	0.45960	0.25000	4
O2_1	O	0.69000	0.30430	0.05660	4
O2_2	O	0.31000	0.69570	0.55660	4

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.97980	0.06940	0.25000	m_x,m_y,m_z	8.20000
2	0.47980	0.43060	0.75000	m_x,-m_y,-m_z	-8.20000
3	0.02020	0.93060	0.75000	m_x,m_y,m_z	8.20000
4	0.52020	0.56940	0.25000	m_x,-m_y,-m_z	-8.20000

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	0.00000	0.00000	1.47000
2	0.00000	0.50000	0.00000	m_x,-m_y,-m_z	0.00000	0.00000	-1.47000

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	0.00000	0.00000	-1.47000
2	0.00000	0.50000	0.50000	m_x,-m_y,-m_z	0.00000	0.00000	1.47000

Atom	x	y	z
1	0.11240	0.45960	0.25000
2	0.61240	0.04040	0.75000
3	0.88760	0.54040	0.75000
4	0.38760	0.95960	0.25000

Atom	x	y	z
1	0.69000	0.30430	0.05660
2	0.19000	0.19570	0.94340
3	0.31000	0.69570	0.94340
4	0.81000	0.80430	0.05660

Atom	x	y	z
1	0.31000	0.69570	0.55660
2	0.81000	0.80430	0.44340
3	0.69000	0.30430	0.44340
4	0.19000	0.19570	0.55660

Reference: M. Reehuis, C. Ulrich, K. Prokes, S. Mat'as, J. Fujioka, S. Miyasaka, Y. Tokura and B. Keimer, Physical Review B (2011) 83.
DOI: 10.1103/physrevb.83.064404
Atomic positions from: ICSD #185838

Parent space group (paramagnetic phase): Pbnm (#62) (non-standard)
Transformation to a standard setting: (b,c,a;0,0,0)
    [View matrix form]
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 60 K
Experiment Temperature: 1.6 K

Lattice parameters of the magnetic unit cell:
5.26440 5.58560 7.57160 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P2₁/c (#14.75) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (-c,a,-b;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: 2/m.1 (5.1.12)
    [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_z	\|M\|
Er1	Er	0.97980	0.06940	0.25000	4	m_x,m_y,m_z	8.2(2)	8.20
V1_1	V	0.50000	0.00000	0.00000	2	m_x,m_y,m_z	1.47(3)	1.47
V1_2	V	0.50000	0.00000	0.50000	2	m_x,m_y,m_z	-1.47(3)	1.47

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.97980	0.06940	0.25000	m_x,m_y,m_z	8.20000
2	0.47980	0.43060	0.75000	m_x,-m_y,-m_z	-8.20000
3	0.02020	0.93060	0.75000	m_x,m_y,m_z	8.20000
4	0.52020	0.56940	0.25000	m_x,-m_y,-m_z	-8.20000

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	0.00000	0.00000	1.47000
2	0.00000	0.50000	0.00000	m_x,-m_y,-m_z	0.00000	0.00000	-1.47000

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	0.00000	0.00000	-1.47000
2	0.00000	0.50000	0.50000	m_x,-m_y,-m_z	0.00000	0.00000	1.47000

[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	5
mGM1+	1	1	primary	4

Comments:

NSD
Non standard parent setting Pbnm
The positional structure is supposed to have a monoclinic distortion reducing the symmetry to P21/b11. But this distortion is not given in the reference.
Between 116K and 60K, another magnetic phase (see entry #0.104)

Comments (symmetry):

1k magnetic structure
2 irreps active.
The action of two irreps lowers the symmetry to monoclinic (monoclinic axis a).
irrep mGM2+ corresponds to the ordering of V moments, whereas mGM1+ corresponds to the Er ordering.
In the parent setting used, the MSG setting is P2_1/b11
The refined model includes constraints that are not forced by symmetry, or by the restriction to the two irreps.
If the P21/b11 structural distortion is taken into account the MSG remains the same.

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

ErVO3 (#0.105)

ErVO₃ (#0.105)