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	{ 2₁₀₀ \| 1/2 1/2 1/2 }
3	-x,-y,-z,+1	{ -1 \| 0 }
4	-x+1/2,y+1/2,z+1/2,+1	{ m₁₀₀ \| 1/2 1/2 1/2 }
5	-x,y+1/2,-z,-1	{ 2'₀₁₀ \| 0 1/2 0 }
6	-x+1/2,-y,z+1/2,-1	{ 2'₀₀₁ \| 1/2 0 1/2 }
7	x,-y+1/2,z,-1	{ m'₀₁₀ \| 0 1/2 0 }
8	x+1/2,y,-z+1/2,-1	{ m'₀₀₁ \| 1/2 0 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	x,-y,-z,+1	2₁₀₀
3	-x,-y,-z,+1	-1
4	-x,y,z,+1	m₁₀₀
5	-x,y,-z,-1	2'₀₁₀
6	-x,-y,z,-1	2'₀₀₁
7	x,-y,z,-1	m'₀₁₀
8	x,y,-z,-1	m'₀₀₁

Label	Atom type	x	y	z	Occupancy	Multiplicity
Lu1	Lu	0.08180	0.25000	0.97010	0.6088	4
O1	O	0.45683	0.25000	0.11011	1.	4
O2	O	0.31195	0.05492	0.69183	1.	8

Atom	x	y	z	Symmetry constraints on M	M_x
1	0.00000	0.00000	0.50000	m_x,m_y,m_z	3.23000
2	0.50000	0.50000	0.00000	m_x,-m_y,-m_z	3.23000
3	0.00000	0.50000	0.50000	m_x,-m_y,m_z	3.23000
4	0.50000	0.00000	0.00000	m_x,m_y,-m_z	3.23000

Atom	x	y	z	Symmetry constraints on M	M_x	M_z
1	0.08700	0.25000	0.95100	m_x,0,m_z	-4.87000	1.42000
2	0.58700	0.25000	0.54900	m_x,0,-m_z	-4.87000	-1.42000
3	0.91300	0.75000	0.04900	m_x,0,m_z	-4.87000	1.42000
4	0.41300	0.75000	0.45100	m_x,0,-m_z	-4.87000	-1.42000

Atom	x	y	z
1	0.08180	0.25000	0.97010
2	0.58180	0.25000	0.52990
3	0.91820	0.75000	0.02990
4	0.41820	0.75000	0.47010

Atom	x	y	z
1	0.45683	0.25000	0.11011
2	0.95683	0.25000	0.38989
3	0.54317	0.75000	0.88989
4	0.04317	0.75000	0.61011

Atom	x	y	z
1	0.31195	0.05492	0.69183
2	0.81195	0.44508	0.80817
3	0.68805	0.94508	0.30817
4	0.18805	0.55492	0.19183
5	0.68805	0.55492	0.30817
6	0.18805	0.94508	0.19183
7	0.31195	0.44508	0.69183
8	0.81195	0.05492	0.80817

Reference: L. Zhang, A. Donni, V. Y. Pomjakushin, K. Yamaura, A. A. Belik, Inorg. Chem. (2018) 57 14073 - 14085
DOI: 10.1021/acs.inorgchem.8b01470
Atomic positions from: ICSD #266215

Parent space group (paramagnetic phase): Pnma (#62)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 67 K
Experiment Temperature: 2.2 K

Lattice parameters of the magnetic unit cell:
5.4592(1) 7.3650(1) 5.1783(1) 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pnm'a' (#62.447) (standard setting)
    [View symmetry operations]
Transformation to a standard setting: (a,b,c;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: m'm'm (8.4.27)
    [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	Occupancy	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Mn1	Mn	0.00000	0.00000	0.50000	1.	4	m_x,m_y,m_z	3.23(2)	0.0(2)	0.0(1)	3.23
Mn2	Mn	0.08700	0.25000	0.95100	0.3912	4	m_x,0,m_z	-4.87(5)	0.0	1.42(8)	5.07

Atom	x	y	z	Symmetry constraints on M	M_x
1	0.00000	0.00000	0.50000	m_x,m_y,m_z	3.23000
2	0.50000	0.50000	0.00000	m_x,-m_y,-m_z	3.23000
3	0.00000	0.50000	0.50000	m_x,-m_y,m_z	3.23000
4	0.50000	0.00000	0.00000	m_x,m_y,-m_z	3.23000

Atom	x	y	z	Symmetry constraints on M	M_x	M_z
1	0.08700	0.25000	0.95100	m_x,0,m_z	-4.87000	1.42000
2	0.58700	0.25000	0.54900	m_x,0,-m_z	-4.87000	-1.42000
3	0.91300	0.75000	0.04900	m_x,0,m_z	-4.87000	1.42000
4	0.41300	0.75000	0.45100	m_x,0,-m_z	-4.87000	-1.42000

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mGM3+	1	1	primary	5

Comments:

NPD
Position structure, except lattice parameters, from a determination at 130K.
FM along a

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

(Lu0.6Mn0.4)MnO3 (#0.661)

(Lu_0.6Mn_0.4)MnO₃ (#0.661)