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	{ m'₁₀₀ \| 1/2 1/2 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	2₀₁₀
4	-x,-y,z,+1	2₀₀₁
5	-x,-y,-z,-1	-1'
6	-x,y,z,-1	m'₁₀₀
7	x,-y,z,-1	m'₀₁₀
8	x,y,-z,-1	m'₀₀₁

Label	Atom type	x	y	z	Multiplicity
Sc1	Sc	0.00000	0.00000	0.50000	4
O1	O	0.55500	0.25000	0.88040	4
O2	O	0.30400	0.93920	0.69260	8

Atom	x	y	z	Symmetry constraints on M	M_x	M_z
1	0.00000	0.25000	0.00000	m_x,0,m_z	8.36000	4.44000
2	0.50000	0.25000	0.50000	m_x,0,-m_z	8.36000	-4.44000
3	0.00000	0.75000	0.00000	-m_x,0,-m_z	-8.36000	-4.44000
4	0.50000	0.75000	0.50000	-m_x,0,m_z	-8.36000	4.44000

Atom	x	y	z
1	0.00000	0.00000	0.50000
2	0.50000	0.50000	0.00000
3	0.00000	0.50000	0.50000
4	0.50000	0.00000	0.00000

Atom	x	y	z
1	0.55500	0.25000	0.88040
2	0.05500	0.25000	0.61960
3	0.44500	0.75000	0.11960
4	0.94500	0.75000	0.38040

Atom	x	y	z
1	0.30400	0.93920	0.69260
2	0.80400	0.56080	0.80740
3	0.69600	0.43920	0.30740
4	0.19600	0.06080	0.19260
5	0.69600	0.06080	0.30740
6	0.19600	0.43920	0.19260
7	0.30400	0.56080	0.69260
8	0.80400	0.93920	0.80740

Reference: L.S. Wu, S.E. Nikitin, M. Frontzek, A.I. Kolesnikov, G. Ehlers, M.D. Lumsden, K.A. Shaykhutdinov, E.-J. Guo, A.T. Savici, Z. Gai, A.S. Sefat and A. Podlesnyak, Physical Review B (2017) 96 144407.
DOI: 10.1103/physrevb.96.144407
Atomic positions from: ICSD #99545

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

Transition Temperature: 3.15 K
Experiment Temperature: 1.5 K

Lattice parameters of the magnetic unit cell:
5.66900 7.85150 5.41360 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' (#62.449) (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' (8.5.28)
    [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\|
Dy1	Dy	0.00000	0.25000	0.00000	4	m_x,0,m_z	8.36(2)	0.0	4.44(3)	9.47

Atom	x	y	z	Symmetry constraints on M	M_x	M_z
1	0.00000	0.25000	0.00000	m_x,0,m_z	8.36000	4.44000
2	0.50000	0.25000	0.50000	m_x,0,-m_z	8.36000	-4.44000
3	0.00000	0.75000	0.00000	-m_x,0,-m_z	-8.36000	-4.44000
4	0.50000	0.75000	0.50000	-m_x,0,m_z	-8.36000	4.44000

[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	2

Comments:

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry (8 possible)
1-dim single irrep active
The parent structure has been transformed to the Pnma standard setting
Parent structure has been taken from icsd_99545 but lattice parameters have been changed to those reported in the reference (10K).
Magnetic symmetry allows linear magnetoelectric effect

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

DyScO3 (#0.171)

DyScO₃ (#0.171)