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+1/2,+1	{ 2₀₀₁ \| 0 0 1/2 }
4	x+1/2,-y+1/2,-z,+1	{ 2₁₀₀ \| 1/2 1/2 0 }
5	-x,-y,-z,+1	{ -1 \| 0 }
6	x+1/2,-y+1/2,z+1/2,+1	{ m₀₁₀ \| 1/2 1/2 1/2 }
7	x,y,-z+1/2,+1	{ m₀₀₁ \| 0 0 1/2 }
8	-x+1/2,y+1/2,z,+1	{ m₁₀₀ \| 1/2 1/2 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,y,-z,+1	2₀₁₀
3	-x,-y,z,+1	2₀₀₁
4	x,-y,-z,+1	2₁₀₀
5	-x,-y,-z,+1	-1
6	x,-y,z,+1	m₀₁₀
7	x,y,-z,+1	m₀₀₁
8	-x,y,z,+1	m₁₀₀

Label	Atom type	x	y	z	Occupancy	Multiplicity
Sr1	Sr	0.49000	0.45660	0.75000	0.05	4
O1	O	0.56000	0.01900	0.75000	1.	4
O2	O	0.71400	0.28400	0.04350	1.	8

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.49000	0.45660	0.75000	0,0,m_z	-3.00000
2	0.01000	0.95660	0.75000	0,0,-m_z	3.00000
3	0.51000	0.54340	0.25000	0,0,m_z	-3.00000
4	0.99000	0.04340	0.25000	0,0,-m_z	3.00000

Atom	x	y	z	Symmetry constraints on M	M_y
1	0.50000	0.00000	0.00000	m_x,m_y,m_z	3.19000
2	0.00000	0.50000	0.50000	-m_x,m_y,-m_z	3.19000
3	0.50000	0.00000	0.50000	-m_x,-m_y,m_z	-3.19000
4	0.00000	0.50000	0.00000	m_x,-m_y,-m_z	-3.19000

Atom	x	y	z
1	0.49000	0.45660	0.75000
2	0.01000	0.95660	0.75000
3	0.51000	0.54340	0.25000
4	0.99000	0.04340	0.25000

Atom	x	y	z
1	0.56000	0.01900	0.75000
2	0.94000	0.51900	0.75000
3	0.44000	0.98100	0.25000
4	0.06000	0.48100	0.25000

Atom	x	y	z
1	0.71400	0.28400	0.04350
2	0.78600	0.78400	0.45650
3	0.28600	0.71600	0.54350
4	0.21400	0.21600	0.95650
5	0.28600	0.71600	0.95650
6	0.21400	0.21600	0.54350
7	0.71400	0.28400	0.45650
8	0.78600	0.78400	0.04350

Reference: K. R. Chakraborty, S. Mukherjee, S. D. Kaushik, S. Rayaprol, C. L. Prajapat, M. R. Singh, V. Siruguri, A. K. Tyagi, S. M. Yusuf, Journal of Magnetism and Magnetic Materials (2014) 361 81 - 87
DOI: 10.1016/j.jmmm.2014.02.018
Atomic positions from: ICSD #191198

Parent space group (paramagnetic phase): 'P (#62) (non-standard)
Transformation to a standard setting: (b,c,a;0,0,0)
    [View matrix form]
Propagation vector: k1 (0, 0, 0)
Experiment Temperature: 2 K

Lattice parameters of the magnetic unit cell:
5.41110 5.46650 7.67500 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pnma (#62.441) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (b,c,a;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: mmm.1 (8.1.24)
    [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\|
Nd1	Nd	0.49000	0.45660	0.75000	0.95	4	0,0,m_z	0.0	0.0	-3.0(1)	3.00
Cr1	Cr	0.50000	0.00000	0.00000	1.	4	m_x,m_y,m_z	0.0	3.19(4)	0.0	3.19

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.49000	0.45660	0.75000	0,0,m_z	-3.00000
2	0.01000	0.95660	0.75000	0,0,-m_z	3.00000
3	0.51000	0.54340	0.25000	0,0,m_z	-3.00000
4	0.99000	0.04340	0.25000	0,0,-m_z	3.00000

Atom	x	y	z	Symmetry constraints on M	M_y
1	0.50000	0.00000	0.00000	m_x,m_y,m_z	3.19000
2	0.00000	0.50000	0.50000	-m_x,m_y,-m_z	3.19000
3	0.50000	0.00000	0.50000	-m_x,-m_y,m_z	-3.19000
4	0.00000	0.50000	0.00000	m_x,-m_y,-m_z	-3.19000

[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	4

Comments:

NPD
Non-standard parent setting Pbnm
Transition temperature not given.

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

Nd0.95Sr0.05CrO3 (#0.676)

Nd_0.95Sr_0.05CrO₃ (#0.676)