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	{ 2₁₀₀ \| 1/2 1/2 0 }
3	-x,-y,-z,+1	{ -1 \| 0 }
4	-x+1/2,y+1/2,z,+1	{ m₁₀₀ \| 1/2 1/2 0 }
5	-x+1/2,y+1/2,-z+1/2,-1	{ 2'₀₁₀ \| 1/2 1/2 1/2 }
6	-x,-y,z+1/2,-1	{ 2'₀₀₁ \| 0 0 1/2 }
7	x+1/2,-y+1/2,z+1/2,-1	{ m'₀₁₀ \| 1/2 1/2 1/2 }
8	x,y,-z+1/2,-1	{ m'₀₀₁ \| 0 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	Multiplicity
O1	O	-0.08472	0.47673	0.25000	4
O2	O	0.29761	0.29495	0.04475	8

Atom	x	y	z	Symmetry constraints on M	M_y	M_z
1	0.50000	0.00000	0.00000	m_x,m_y,m_z	0.20000	2.86000
2	0.00000	0.50000	0.00000	m_x,-m_y,-m_z	-0.20000	-2.86000
3	0.00000	0.50000	0.50000	m_x,-m_y,m_z	-0.20000	2.86000
4	0.50000	0.00000	0.50000	m_x,m_y,-m_z	0.20000	-2.86000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.00944	0.03310	0.25000	m_x,m_y,0	0.10000	0.40000
2	0.50944	0.46690	0.75000	m_x,-m_y,0	0.10000	-0.40000
3	0.99056	0.96690	0.75000	m_x,m_y,0	0.10000	0.40000
4	0.49056	0.53310	0.25000	m_x,-m_y,0	0.10000	-0.40000

Atom	x	y	z
1	0.91528	0.47673	0.25000
2	0.41528	0.02327	0.75000
3	0.08472	0.52327	0.75000
4	0.58472	0.97673	0.25000

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

Reference: T. Sau, P. Yadav, S. Sharma, R. Raghunathan, P. Manuel, V. 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: 37 K
Experiment Temperature: 25 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'm'a (#62.446) (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	0.0(5)	0.2(2)	2.86(6)	2.87
Sm1	Sm	0.00944	0.03310	0.25000	4	m_x,m_y,0	0.1(3)	0.4(1)	0.0	0.41

Atom	x	y	z	Symmetry constraints on M	M_y	M_z
1	0.50000	0.00000	0.00000	m_x,m_y,m_z	0.20000	2.86000
2	0.00000	0.50000	0.00000	m_x,-m_y,-m_z	-0.20000	-2.86000
3	0.00000	0.50000	0.50000	m_x,-m_y,m_z	-0.20000	2.86000
4	0.50000	0.00000	0.50000	m_x,m_y,-m_z	0.20000	-2.86000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.00944	0.03310	0.25000	m_x,m_y,0	0.10000	0.40000
2	0.50944	0.46690	0.75000	m_x,-m_y,0	0.10000	-0.40000
3	0.99056	0.96690	0.75000	m_x,m_y,0	0.10000	0.40000
4	0.49056	0.53310	0.25000	m_x,-m_y,0	0.10000	-0.40000

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mGM2+	1	1	primary	4

Comments:

NPD
Above 37K (up to 192K) another magnetic phase exists(see #0.696)
An additional transition is claimed to happen below 4K, justified by the report of a magnetic structure with lower symmetry at 1.5K. This claim is however not supported by the proposed structure (see #0.698)
Non-standard parent setting Pbnm
Position structure from a determination at 90K
FM along a (Pbnm setting).
See #0.478 for a different model of the same phase, having a different symmetry that does not allow FM.

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 (#0.697)

SmCrO₃ (#0.697)