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	{ 2'₀₀₁ \| 1/2 1/2 0 }
4	x+1/2,y+1/2,-z,-1	{ m'₀₀₁ \| 1/2 1/2 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-y,-z,+1	-1
3	-x,-y,z,-1	2'₀₀₁
4	x,y,-z,-1	m'₀₀₁

Label	Atom type	x	y	z	Multiplicity
La1_1	La	0.75000	0.25000	0.22490	2
La1_2	La	0.75000	0.25000	0.72490	2
Sb1_1	Sb	0.00000	0.00000	0.50000	2
Sb1_2	Sb	0.00000	0.50000	0.00000	2
O1_1	O	0.94800	0.54500	0.22800	4
O1_2	O	0.45500	0.44800	0.72800	4
O2_1	O	0.77600	0.95900	0.57800	4
O2_2	O	0.04100	0.27600	0.07800	4
O3_1	O	0.72100	0.08000	0.97100	4
O3_2	O	0.92000	0.22100	0.47100	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.25000	0.25000	0.25000	m_x,m_y,0	4.80000	0.00000	0.00000
2	0.75000	0.75000	0.75000	m_x,m_y,0	4.80000	0.00000	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.25000	0.25000	0.75000	m_x,m_y,0	4.80000	0.00000	0.00000
2	0.75000	0.75000	0.25000	m_x,m_y,0	4.80000	0.00000	0.00000

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	-4.80000	0.00000	0.00000
2	0.50000	0.50000	0.00000	m_x,m_y,-m_z	-4.80000	0.00000	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.50000	0.50000	m_x,m_y,m_z	-4.80000	0.00000	0.00000
2	0.50000	0.00000	0.50000	m_x,m_y,-m_z	-4.80000	0.00000	0.00000

Atom	x	y	z
1	0.75000	0.25000	0.22490
2	0.25000	0.75000	0.77510

Atom	x	y	z
1	0.75000	0.25000	0.72490
2	0.25000	0.75000	0.27510

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

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

Atom	x	y	z
1	0.94800	0.54500	0.22800
2	0.05200	0.45500	0.77200
3	0.55200	0.95500	0.22800
4	0.44800	0.04500	0.77200

Atom	x	y	z
1	0.45500	0.44800	0.72800
2	0.54500	0.55200	0.27200
3	0.04500	0.05200	0.72800
4	0.95500	0.94800	0.27200

Atom	x	y	z
1	0.77600	0.95900	0.57800
2	0.22400	0.04100	0.42200
3	0.72400	0.54100	0.57800
4	0.27600	0.45900	0.42200

Atom	x	y	z
1	0.04100	0.27600	0.07800
2	0.95900	0.72400	0.92200
3	0.45900	0.22400	0.07800
4	0.54100	0.77600	0.92200

Atom	x	y	z
1	0.72100	0.08000	0.97100
2	0.27900	0.92000	0.02900
3	0.77900	0.42000	0.97100
4	0.22100	0.58000	0.02900

Atom	x	y	z
1	0.92000	0.22100	0.47100
2	0.08000	0.77900	0.52900
3	0.58000	0.27900	0.47100
4	0.42000	0.72100	0.52900

Reference: E. Solana-Madruga, Á.M. Arevalo-Lopez, A.J.D. santos-Garcia, C. Ritter, C. Cascales, R. Saez-Puche and J.P. Attfield, Physical Review B (2018) 97 134408.
DOI: 10.1103/physrevb.97.134408
Atomic positions from: ICSD #239945

Parent space group (paramagnetic phase): P4₂/n (#86)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 48 K
Experiment Temperature: 1.5 K

Lattice parameters of the magnetic unit cell:
7.86340 7.86340 8.02930 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P2'/c' (#13.69) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (a,c,a-b;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\|
Mn1	Mn	0.25000	0.25000	0.25000	2	m_x,m_y,0	4.8(1)	4.80
Mn2	Mn	0.25000	0.25000	0.75000	2	m_x,m_y,0	4.8	4.80
Mn3_1	Mn	0.00000	0.00000	0.00000	2	m_x,m_y,m_z	-4.8	4.80
Mn3_2	Mn	0.00000	0.50000	0.50000	2	m_x,m_y,m_z	-4.8	4.80

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.25000	0.25000	0.25000	m_x,m_y,0	4.80000	0.00000	0.00000
2	0.75000	0.75000	0.75000	m_x,m_y,0	4.80000	0.00000	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.25000	0.25000	0.75000	m_x,m_y,0	4.80000	0.00000	0.00000
2	0.75000	0.75000	0.25000	m_x,m_y,0	4.80000	0.00000	0.00000

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	-4.80000	0.00000	0.00000
2	0.50000	0.50000	0.00000	m_x,m_y,-m_z	-4.80000	0.00000	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.50000	0.50000	m_x,m_y,m_z	-4.80000	0.00000	0.00000
2	0.50000	0.00000	0.50000	m_x,m_y,-m_z	-4.80000	0.00000	0.00000

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

Active Irreps:

label	dim. full irrep	dim. small irrep	direction	action	number of modes
mGM3+GM4+	2	2	general	primary	10

Comments:

NPD
position structure from an experiment at 200K

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry (6 possible)
ferrimagnetic

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

MnLaMnSbO6 (#0.234)

MnLaMnSbO₆ (#0.234)