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	-y+3/4,x+1/4,z+1/4,+1	{ 4⁺₀₀₁ \| 3/4 1/4 1/4 }
3	y+1/4,-x+1/4,z+1/4,+1	{ 4^-₀₀₁ \| 1/4 1/4 1/4 }
4	-x,-y+1/2,z,+1	{ 2₀₀₁ \| 0 1/2 0 }
5	-x,-y,-z,+1	{ -1 \| 0 }
6	y+1/4,-x+3/4,-z+3/4,+1	{ -4⁺₀₀₁ \| 1/4 3/4 3/4 }
7	-y+3/4,x+3/4,-z+3/4,+1	{ -4^-₀₀₁ \| 3/4 3/4 3/4 }
8	x,y+1/2,-z,+1	{ m₀₀₁ \| 0 1/2 0 }
(1/2,1/2,1/2) + set click here to show and hide
9	x+1/2,y+1/2,z+1/2,+1	{ 1 \| 1/2 1/2 1/2 }
10	-y+1/4,x+3/4,z+3/4,+1	{ 4⁺₀₀₁ \| 1/4 3/4 3/4 }
11	y+3/4,-x+3/4,z+3/4,+1	{ 4^-₀₀₁ \| 3/4 3/4 3/4 }
12	-x+1/2,-y,z+1/2,+1	{ 2₀₀₁ \| 1/2 0 1/2 }
13	-x+1/2,-y+1/2,-z+1/2,+1	{ -1 \| 1/2 1/2 1/2 }
14	y+3/4,-x+1/4,-z+1/4,+1	{ -4⁺₀₀₁ \| 3/4 1/4 1/4 }
15	-y+1/4,x+1/4,-z+1/4,+1	{ -4^-₀₀₁ \| 1/4 1/4 1/4 }
16	x+1/2,y,-z+1/2,+1	{ m₀₀₁ \| 1/2 0 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	2₀₀₁
4	-y,x,-z,+1	-4^-₀₀₁
5	-y,x,z,+1	4⁺₀₀₁
6	y,-x,-z,+1	-4⁺₀₀₁
7	y,-x,z,+1	4^-₀₀₁
8	x,y,-z,+1	m₀₀₁

Label	Atom type	x	y	z	Multiplicity
O1	O	0.00000	0.52430	0.26550	16

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.25000	0.12500	0,0,m_z	0.00000	0.00000	4.20000
2	0.50000	0.25000	0.37500	0,0,m_z	0.00000	0.00000	4.20000
(1/2,1/2,1/2) + set click here to show and hide
3	0.50000	0.75000	0.62500	0,0,m_z	0.00000	0.00000	4.20000
4	0.00000	0.75000	0.87500	0,0,m_z	0.00000	0.00000	4.20000

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	-0.83000	0.83000	-0.55000
2	0.75000	0.25000	0.75000	-m_y,m_x,m_z	-0.83000	-0.83000	-0.55000
3	0.25000	0.25000	0.75000	m_y,-m_x,m_z	0.83000	0.83000	-0.55000
4	0.00000	0.50000	0.50000	-m_x,-m_y,m_z	0.83000	-0.83000	-0.55000
(1/2,1/2,1/2) + set click here to show and hide
5	0.50000	0.50000	0.00000	m_x,m_y,m_z	-0.83000	0.83000	-0.55000
6	0.25000	0.75000	0.25000	-m_y,m_x,m_z	-0.83000	-0.83000	-0.55000
7	0.75000	0.75000	0.25000	m_y,-m_x,m_z	0.83000	0.83000	-0.55000
8	0.50000	0.00000	0.00000	-m_x,-m_y,m_z	0.83000	-0.83000	-0.55000

Atom	x	y	z
1	0.00000	0.52430	0.26550
2	0.22570	0.25000	0.51550
3	0.77430	0.25000	0.51550
4	0.00000	0.97570	0.26550
5	0.00000	0.47570	0.73450
6	0.77430	0.75000	0.48450
7	0.22570	0.75000	0.48450
8	0.00000	0.02430	0.73450
(1/2,1/2,1/2) + set click here to show and hide
9	0.50000	0.02430	0.76550
10	0.72570	0.75000	0.01550
11	0.27430	0.75000	0.01550
12	0.50000	0.47570	0.76550
13	0.50000	0.97570	0.23450
14	0.27430	0.25000	0.98450
15	0.72570	0.25000	0.98450
16	0.50000	0.52430	0.23450

Reference: V.O. Garlea, R. Jin, D. Mandrus, B. Roessli, Q. Huang, M. Miller, A.J. Schultz and S.E. Nagler, Physical Review Letters (2008) 100.
DOI: 10.1103/physrevlett.100.066404
Atomic positions from: PhysRevLett.95.197202(2005)

Parent space group (paramagnetic phase): I4₁/a (#88)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 53 K
Experiment Temperature: 5 K

Lattice parameters of the magnetic unit cell:
6.02500 6.02500 8.45920 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: I4₁/a (#88.81) (standard setting)
    [View symmetry operations]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: 4/m.1 (11.1.35)
    [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	0.00000	0.25000	0.12500	4	0,0,m_z	0.0	0.0	4.2	4.20
V1	V	0.00000	0.00000	0.50000	8	m_x,m_y,m_z	-0.83	0.83	-0.55	1.30

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.25000	0.12500	0,0,m_z	0.00000	0.00000	4.20000
2	0.50000	0.25000	0.37500	0,0,m_z	0.00000	0.00000	4.20000
(1/2,1/2,1/2) + set click here to show and hide
3	0.50000	0.75000	0.62500	0,0,m_z	0.00000	0.00000	4.20000
4	0.00000	0.75000	0.87500	0,0,m_z	0.00000	0.00000	4.20000

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	-0.83000	0.83000	-0.55000
2	0.75000	0.25000	0.75000	-m_y,m_x,m_z	-0.83000	-0.83000	-0.55000
3	0.25000	0.25000	0.75000	m_y,-m_x,m_z	0.83000	0.83000	-0.55000
4	0.00000	0.50000	0.50000	-m_x,-m_y,m_z	0.83000	-0.83000	-0.55000
(1/2,1/2,1/2) + set click here to show and hide
5	0.50000	0.50000	0.00000	m_x,m_y,m_z	-0.83000	0.83000	-0.55000
6	0.25000	0.75000	0.25000	-m_y,m_x,m_z	-0.83000	-0.83000	-0.55000
7	0.75000	0.75000	0.25000	m_y,-m_x,m_z	0.83000	0.83000	-0.55000
8	0.50000	0.00000	0.00000	-m_x,-m_y,m_z	0.83000	-0.83000	-0.55000

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action
mGM1+	1	1	primary

Comments:

NPD
The Fd-3m spinel structure reduces to the I41/a symmetry simultaneously or at a temperature very close to the first magnetic phase transitions.
An intermediate magnetic phase between 56K and 53K has been reported, with moments aligned along z.
The symmetry I41/a has been taken as parent, but probably the structural and magnetic distortions happen simultaneously in a single phase transition.
Ferrimagnetic.
As atomic positional structure, the one reported in Phys Rev Lett. 95,197202(2005) at 40K with symmetry I41/amd has been taken, but transformed to a I41/a description.
modulus V moment: 1.3; canting angle with respect to z: 65 degrees (moment components given non-significant digits to be reproduce these values).
Scale of V moments are enhanced by a factor 3 in Figures and vesta files to make them clearly visible.

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry (5 possible)
If the cubic group Fd-3m is taken as parent, the spin configuration involves two irreps, mGM3+(mx of V1) and mGM4+ (mz of Mn1 and my,mz of V1).
The very specific [-1,1,0] directions of V spins in the basal plane requires a very specific combination of these two irreps.

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

MnV2O4 (#0.64)

MnV₂O₄ (#0.64)