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	Occupancy	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Mn1	Mn	0.00000	0.50000	0.00000	1.	2	m_x,m_y,m_z	4.16(8)	1.27(5)	1.1(3)	4.48
Re1	Re	0.50000	0.00000	0.00000	1.	2	m_x,m_y,m_z	0.2(1)	-0.07(6)	-0.9(4)	0.93

Label	Atom type	x	y	z	Occupancy	Multiplicity
Sr1	Sr	0.50440	0.52390	0.25020	1.	4
O1	O	0.23700	0.20570	0.97250	0.967	4
O2	O	0.29250	0.73060	0.96760	0.967	4
O3	O	0.44040	0.99060	0.23680	0.967	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.50000	0.00000	m_x,m_y,m_z	4.16000	1.27000	1.10000
2	0.50000	0.00000	0.50000	m_x,-m_y,m_z	4.16000	-1.27000	1.10000

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	0.20000	-0.07000	-0.90000
2	0.00000	0.50000	0.50000	m_x,-m_y,m_z	0.20000	0.07000	-0.90000

Atom	x	y	z
1	0.50440	0.52390	0.25020
2	0.49560	0.47610	0.74980
3	0.99560	0.02390	0.24980
4	0.00440	0.97610	0.75020

Atom	x	y	z
1	0.23700	0.20570	0.97250
2	0.76300	0.79430	0.02750
3	0.26300	0.70570	0.52750
4	0.73700	0.29430	0.47250

Atom	x	y	z
1	0.29250	0.73060	0.96760
2	0.70750	0.26940	0.03240
3	0.20750	0.23060	0.53240
4	0.79250	0.76940	0.46760

Atom	x	y	z
1	0.44040	0.99060	0.23680
2	0.55960	0.00940	0.76320
3	0.05960	0.49060	0.26320
4	0.94040	0.50940	0.73680

Reference: G. Popov, M.V. Lobanov, E.V. Tsiper, M. Greenblatt, E. ad N Caspi, A. Borissov, V. Kiryukhin and J.W. Lynn, Journal of Physics: Condensed Matter (2003) 16 135-145.
DOI: 10.1088/0953-8984/16/1/013
Atomic positions from: ICSD #55012

Parent space group (paramagnetic phase): P2₁/c (#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: 120 K
Experiment Temperature: 8 K

Lattice parameters of the magnetic unit cell:
5.65140 5.63780 7.97310 90.00 90.20 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\|
Mn1	Mn	0.00000	0.50000	0.00000	2	m_x,m_y,m_z	4.16(8)	1.27(5)	1.1(3)	4.48
Re1	Re	0.50000	0.00000	0.00000	2	m_x,m_y,m_z	0.2(1)	-0.07(6)	-0.9(4)	0.93

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.50000	0.00000	m_x,m_y,m_z	4.16000	1.27000	1.10000
2	0.50000	0.00000	0.50000	m_x,-m_y,m_z	4.16000	-1.27000	1.10000

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	0.20000	-0.07000	-0.90000
2	0.00000	0.50000	0.50000	m_x,-m_y,m_z	0.20000	0.07000	-0.90000

[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
The figure of the model in the original reference is inconsistent with the sign of the reported values for the moment components. The figure has been assumed correct and the values corrected accordingly.
Parent structure in non-standard P2_1/n setting.
FM on the xz plane.
This model was preferred to one with P21/c symmetry which fits nearly equally well the data.
The two models, which imply FM properties along quite different directions (see #0.204) are hardly distinguishable, due to the pseudosymmetry of the structure.

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry (2 possible)
1-dim irrep active

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

Sr2MnReO6 (#0.205)

Sr₂MnReO₆ (#0.205)