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	Multiplicity
Ca1	Ca	0.01010	0.95230	0.24900	4
O1	O	0.20000	0.20100	0.04250	4
O2	O	0.20600	0.20900	0.45380	4
O3	O	0.58670	0.02470	0.24700	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	0.00000	0.00000	2.58000
2	0.00000	0.50000	0.00000	m_x,-m_y,m_z	0.00000	0.00000	2.58000

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	-1.50000
2	0.00000	0.50000	0.50000	m_x,-m_y,m_z	0.00000	0.00000	-1.50000

Atom	x	y	z
1	0.01010	0.95230	0.24900
2	0.98990	0.04770	0.75100
3	0.48990	0.45230	0.25100
4	0.51010	0.54770	0.74900

Atom	x	y	z
1	0.20000	0.20100	0.04250
2	0.80000	0.79900	0.95750
3	0.30000	0.70100	0.45750
4	0.70000	0.29900	0.54250

Atom	x	y	z
1	0.20600	0.20900	0.45380
2	0.79400	0.79100	0.54620
3	0.29400	0.70900	0.04620
4	0.70600	0.29100	0.95380

Atom	x	y	z
1	0.58670	0.02470	0.24700
2	0.41330	0.97530	0.75300
3	0.91330	0.52470	0.25300
4	0.08670	0.47530	0.74700

Reference: R. Morrow, J. W. Freeland, P. M. Woodward, Inorg. Chem. (2014) 53 7983 - 7992
DOI: 10.1021/ic5006715
Atomic positions from: ICSD #238148

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: 350 K

Lattice parameters of the magnetic unit cell:
5.39200 5.49440 7.67310 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	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Fe1	Fe	0.50000	0.00000	0.50000	2	m_x,m_y,m_z	0.0	0.0	2.58(5)	2.58
Os1	Os	0.50000	0.00000	0.00000	2	m_x,m_y,m_z	0.0	0.0	-1.5	1.50

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	2.58000
2	0.00000	0.50000	0.00000	m_x,-m_y,m_z	0.00000	0.00000	2.58000

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	-1.50000
2	0.00000	0.50000	0.50000	m_x,-m_y,m_z	0.00000	0.00000	-1.50000

[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	6

Comments:

NPD
Position structure from a determination at 200K
Non-standard parent setting P2_1/n
FM on the plane ac. Ferrimagnetic
Diffraction data were obtained at several temperatures, but moment values are reported without indicating any particular temperature. Probably they refer to data obtained at the lowest temperature of 10K.
Fe and Os moments are strongly correlated and several pairs of values, with the Os moment maagnitude fixed and chosen arbitrarily, equally fit the data. The pair of values reproduced here is the one proposed in the paper as the more realistic one.

Comments (symmetry):

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

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

Ca2FeOsO6 (#0.682)

Ca₂FeOsO₆ (#0.682)