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 }
(1/2,1/2,0) + set click here to show and hide
3	x+1/2,y+1/2,z,+1	{ 1 \| 1/2 1/2 0 }
4	-x+1/2,-y+1/2,-z,+1	{ -1 \| 1/2 1/2 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-y,-z,+1	-1

Label	Atom type	x	y	z	Multiplicity
V1	V	0.00000	0.35500	0.25000	4
O1_1	O	0.00000	0.24100	0.02600	4
O1_2	O	0.00000	0.75900	0.52600	4
O2_1	O	0.25100	0.47500	0.25000	4
O2_2	O	0.74900	0.47500	0.25000	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	m_x,m_y,m_z	1.87000	0.92000	0.33000
(1/2,1/2,0) + set click here to show and hide
2	0.50000	0.50000	0.00000	m_x,m_y,m_z	1.87000	0.92000	0.33000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.50000	m_x,m_y,m_z	-1.87000	-0.92000	-0.33000
(1/2,1/2,0) + set click here to show and hide
2	0.50000	0.50000	0.50000	m_x,m_y,m_z	-1.87000	-0.92000	-0.33000

Atom	x	y	z
1	0.00000	0.35500	0.25000
2	0.00000	0.64500	0.75000
(1/2,1/2,0) + set click here to show and hide
3	0.50000	0.85500	0.25000
4	0.50000	0.14500	0.75000

Atom	x	y	z
1	0.00000	0.24100	0.02600
2	0.00000	0.75900	0.97400
(1/2,1/2,0) + set click here to show and hide
3	0.50000	0.74100	0.02600
4	0.50000	0.25900	0.97400

Atom	x	y	z
1	0.00000	0.75900	0.52600
2	0.00000	0.24100	0.47400
(1/2,1/2,0) + set click here to show and hide
3	0.50000	0.25900	0.52600
4	0.50000	0.74100	0.47400

Atom	x	y	z
1	0.25100	0.47500	0.25000
2	0.74900	0.52500	0.75000
(1/2,1/2,0) + set click here to show and hide
3	0.75100	0.97500	0.25000
4	0.24900	0.02500	0.75000

Atom	x	y	z
1	0.74900	0.47500	0.25000
2	0.25100	0.52500	0.75000
(1/2,1/2,0) + set click here to show and hide
3	0.24900	0.97500	0.25000
4	0.75100	0.02500	0.75000

Reference: B. C. Frazer, P. J. Brown, Physical Review (1963) 125 1283 - 1291
DOI: 10.1103/PhysRev.125.1283
Atomic positions from: ICSD #27508

Parent space group (paramagnetic phase): Cmcm (#63)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 50 K
Experiment Temperature: 4.2 K

Lattice parameters of the magnetic unit cell:
5.56800 8.20800 5.97700 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P-1 (#2.4) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (1/2a+1/2b,-1/2a+1/2b,c;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: -1.1 (2.1.3)
    [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	0.00000	0.00000	2	m_x,m_y,m_z	1.87	0.92	0.33	2.11
Cr1_2	Cr	0.00000	0.00000	0.50000	2	m_x,m_y,m_z	-1.87	-0.92	-0.33	2.11

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	m_x,m_y,m_z	1.87000	0.92000	0.33000
(1/2,1/2,0) + set click here to show and hide
2	0.50000	0.50000	0.00000	m_x,m_y,m_z	1.87000	0.92000	0.33000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.50000	m_x,m_y,m_z	-1.87000	-0.92000	-0.33000
(1/2,1/2,0) + set click here to show and hide
2	0.50000	0.50000	0.50000	m_x,m_y,m_z	-1.87000	-0.92000	-0.33000

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes	is present?
mGM1+	1	1	primary	1	.
mGM2+	1	1	primary	2	.
mGM4	1	1	primary	2	.
mGM3	1	1	secondary	1	no

Comments:

NPD
Position structure from a determination at RT.

Comments (symmetry):

1k magnetic structure
The superposition of three magnetic arrangements according to three different irreps (one for each moment component) are necessary for this model, i.e. according to Landau theory three different order parameters are involved.
The authors are also rather skeptic about the complexity of the model proposed and suggest as a possible alternative model a simpler one with the moments directed along a, which would involve only a single irrep (mGM1) and much higher MSG: Cmcm (63.457).

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

CrVO4 (#1.522)

CrVO₄ (#1.522)