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+1/2,-z,+1	{ 2₀₁₀ \| 0 1/2 0 }
4	-x+1/2,-y,z+1/2,+1	{ 2₀₀₁ \| 1/2 0 1/2 }
5	-x,-y,-z,+1	{ -1 \| 0 }
6	-x+1/2,y+1/2,z+1/2,+1	{ m₁₀₀ \| 1/2 1/2 1/2 }
7	x,-y+1/2,z,+1	{ m₀₁₀ \| 0 1/2 0 }
8	x+1/2,y,-z+1/2,+1	{ m₀₀₁ \| 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	2₀₁₀
4	-x,-y,z,+1	2₀₀₁
5	-x,-y,-z,+1	-1
6	-x,y,z,+1	m₁₀₀
7	x,-y,z,+1	m₀₁₀
8	x,y,-z,+1	m₀₀₁

Label	Atom type	x	y	z	Multiplicity
Sc1	Sc	0.07090	0.25000	-0.02110	4
O1	O	0.44180	0.25000	0.12940	4
O2	O	0.30720	0.06940	0.68870	8

Atom	x	y	z	Symmetry constraints on M	M_y
1	0.00000	0.00000	0.50000	m_x,m_y,m_z	2.70000
2	0.50000	0.50000	0.00000	m_x,-m_y,-m_z	-2.70000
3	0.00000	0.50000	0.50000	-m_x,m_y,-m_z	2.70000
4	0.50000	0.00000	0.00000	-m_x,-m_y,m_z	-2.70000

Atom	x	y	z
1	0.07090	0.25000	0.97890
2	0.57090	0.25000	0.52110
3	0.92910	0.75000	0.02110
4	0.42910	0.75000	0.47890

Atom	x	y	z
1	0.44180	0.25000	0.12940
2	0.94180	0.25000	0.37060
3	0.55820	0.75000	0.87060
4	0.05820	0.75000	0.62940

Atom	x	y	z
1	0.30720	0.06940	0.68870
2	0.80720	0.43060	0.81130
3	0.69280	0.56940	0.31130
4	0.19280	0.93060	0.18870
5	0.69280	0.93060	0.31130
6	0.19280	0.56940	0.18870
7	0.30720	0.43060	0.68870
8	0.80720	0.06940	0.81130

Reference: L. Ding, P. Manuel, D.D. Khalyavin, F. Orlandi, Y. Kumagai, F. Oba, W. Yi and A.A. Belik, Physical Review B (2017) 95 054432.
DOI: 10.1103/physrevb.95.054432
Atomic positions from: same reference

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

Transition Temperature: 73 K
Experiment Temperature: 1.5 K

Lattice parameters of the magnetic unit cell:
5.36130 7.38470 5.02960 90.00000 90.00000 90.00000
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pnma (#62.441) (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: 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	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Cr1	Cr	0.00000	0.00000	0.50000	4	m_x,m_y,m_z	0.0	2.70(2)	0.0	2.70

Atom	x	y	z	Symmetry constraints on M	M_y
1	0.00000	0.00000	0.50000	m_x,m_y,m_z	2.70000
2	0.50000	0.50000	0.00000	m_x,-m_y,-m_z	-2.70000
3	0.00000	0.50000	0.50000	-m_x,m_y,-m_z	2.70000
4	0.50000	0.00000	0.00000	-m_x,-m_y,m_z	-2.70000

[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	3

Comments:

NPD
high pressure synthesized

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry (4 possible)
1-dim irrep as primary

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

ScCrO3 (#0.307)

ScCrO₃ (#0.307)