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+1/2,+1	{ 2₀₁₀ \| 1/2 1/2 1/2 }
3	-x,-y,-z,+1	{ -1 \| 0 }
4	x+1/2,-y+1/2,z+1/2,+1	{ m₀₁₀ \| 1/2 1/2 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,y,-z,+1	2₀₁₀
3	-x,-y,-z,+1	-1
4	x,-y,z,+1	m₀₁₀

Label	Atom type	x	y	z	Multiplicity
Sr1	Sr	0.004	0.9858	0.2506	4
Sc1	Sc	0.50000	0.00000	0.00000	2
O1	O	0.2202	0.2295	0.0270	4
O2	O	0.245	0.233	0.4757	4
O3	O	0.5443	0.006	0.2558	4

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	1.60000	0.00000	0.00000
2	0.00000	0.50000	0.00000	-m_x,m_y,-m_z	-1.60000	0.00000	0.00000

Atom	x	y	z
1	0.00400	0.98580	0.25060
2	0.49600	0.48580	0.24940
3	0.99600	0.01420	0.74940
4	0.50400	0.51420	0.75060

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

Atom	x	y	z
1	0.22020	0.22950	0.02700
2	0.27980	0.72950	0.47300
3	0.77980	0.77050	0.97300
4	0.72020	0.27050	0.52700

Atom	x	y	z
1	0.24500	0.23300	0.47570
2	0.25500	0.73300	0.02430
3	0.75500	0.76700	0.52430
4	0.74500	0.26700	0.97570

Atom	x	y	z
1	0.54430	0.00600	0.25580
2	0.95570	0.50600	0.24420
3	0.45570	0.99400	0.74420
4	0.04430	0.49400	0.75580

Reference: A. E. Taylor, R. Morrow, D. J. Singh, S. Calder, M. D. Lumsden, P. M. Woodward, A. D. Christianson, PHYSICAL REVIEW B (2015) 91 100406(R)
DOI: 10.1103/PhysRevB.91.100406
Atomic positions from: ICSD #253172

Parent space group (paramagnetic phase): P2₁/n (#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: 92 K
Experiment Temperature: 3.5 K

Lattice parameters of the magnetic unit cell:
5.6398 5.6373 7.9884 90.00 90.22 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: (a,b,-a+c;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_x	M_y	M_z	\|M\|
Os1	Os	0.50000	0.00000	0.50000	2	m_x,m_y,m_z	1.6(1)	0.0	0.0	1.60

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	1.60000	0.00000	0.00000
2	0.00000	0.50000	0.00000	-m_x,m_y,-m_z	-1.60000	0.00000	0.00000

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mGM1+	1	1	primary	3

Comments:

NPD
Non-standar setting P2_1/n of parent space group
Positional structure from a determination at 10K
The direction of the spins is undetermined on the plane ab. The direction along a is an arbitrary choice. The direction along b implies the realization of the other possible k-maximal MSG (P2_1'/c').
FM along b. If the spins were along a, resulting in MSG P2_1'/c', FM would be symmetry allowed on the plane ac

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep

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

Sr2ScOsO6 (#0.917)

Sr₂ScOsO₆ (#0.917)