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+1/2,+1	{ 2₀₀₁ \| 0 0 1/2 }
3	-x,-y,-z,+1	{ -1 \| 0 }
4	x,y,-z+1/2,+1	{ m₀₀₁ \| 0 0 1/2 }
5	-x+1/2,y+1/2,-z+1/2,-1	{ 2'₀₁₀ \| 1/2 1/2 1/2 }
6	x+1/2,-y+1/2,-z,-1	{ 2'₁₀₀ \| 1/2 1/2 0 }
7	x+1/2,-y+1/2,z+1/2,-1	{ m'₀₁₀ \| 1/2 1/2 1/2 }
8	-x+1/2,y+1/2,z,-1	{ m'₁₀₀ \| 1/2 1/2 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-y,z,+1	2₀₀₁
3	-x,-y,-z,+1	-1
4	x,y,-z,+1	m₀₀₁
5	-x,y,-z,-1	2'₀₁₀
6	x,-y,-z,-1	2'₁₀₀
7	x,-y,z,-1	m'₀₁₀
8	-x,y,z,-1	m'₁₀₀

Label	Atom type	x	y	z	Multiplicity
O1	O	–0.08472	0.47673	0.25000	1
O2	O	0.29761	0.29495	0.04475	8

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	2.68000	-0.40000	-0.10000
2	0.50000	0.00000	0.50000	-m_x,-m_y,m_z	-2.68000	0.40000	-0.10000
3	0.00000	0.50000	0.50000	m_x,-m_y,m_z	2.68000	0.40000	-0.10000
4	0.00000	0.50000	0.00000	-m_x,m_y,m_z	-2.68000	-0.40000	-0.10000

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.00944	0.03310	0.25000	0,0,m_z	0.10000
2	0.99056	0.96690	0.75000	0,0,m_z	0.10000
3	0.49056	0.53310	0.25000	0,0,m_z	0.10000
4	0.50944	0.46690	0.75000	0,0,m_z	0.10000

Atom	x	y	z
1

Atom	x	y	z
1	0.29761	0.29495	0.04475
2	0.70239	0.70505	0.54475
3	0.70239	0.70505	0.95525
4	0.29761	0.29495	0.45525
5	0.20239	0.79495	0.45525
6	0.79761	0.20505	0.95525
7	0.79761	0.20505	0.54475
8	0.20239	0.79495	0.04475

Reference: T. Sau, P. Yadav, S. Sharma, R. Raghunathan, P. Manuel, Vaclav Petricek, U. P. Deshpande, N. P. Lalla, PHYSICAL REVIEW B (2021) 103 144418
DOI: 10.1103/PhysRevB.103.144418
Atomic positions from: same reference

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

Transition Temperature: 192 K
Experiment Temperature: 90 K

Lattice parameters of the magnetic unit cell:
5.36340 5.49110 7.63370 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pn'ma' (#62.448) (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: 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	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Cr1	Cr	0.50000	0.00000	0.00000	4	m_x,m_y,m_z	2.68(4)	-0.4(1)	-0.1(6)	2.71
Sm1	Sm	0.00944	0.03310	0.25000	4	0,0,m_z	0.0	0.0	0.1(4)	0.10

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	2.68000	-0.40000	-0.10000
2	0.50000	0.00000	0.50000	-m_x,-m_y,m_z	-2.68000	0.40000	-0.10000
3	0.00000	0.50000	0.50000	m_x,-m_y,m_z	2.68000	0.40000	-0.10000
4	0.00000	0.50000	0.00000	-m_x,m_y,m_z	-2.68000	-0.40000	-0.10000

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.00944	0.03310	0.25000	0,0,m_z	0.10000
2	0.99056	0.96690	0.75000	0,0,m_z	0.10000
3	0.49056	0.53310	0.25000	0,0,m_z	0.10000
4	0.50944	0.46690	0.75000	0,0,m_z	0.10000

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mGM4+	1	1	primary	4

Comments:

NPD
Below 37K another phase exists (see #0.697).
An third transition is claimed to happen below 4K, justified by the determination of a magnetic structure with different symmetry at 1.5K. This claim is however not supported by the proposed structure (see #0.698)
Non-standard parent setting Pbnm
FM along c (Pbnm setting).

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

SmCrO3 (#0.696)

SmCrO₃ (#0.696)