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	0.57500	0.02400	0.75000	4
O2	O	0.70500	0.31400	0.04600	8

Atom	x	y	z	Symmetry constraints on M
1	0.50800	0.43600	0.75000	0,0,m_z
2	0.49200	0.56400	0.25000	0,0,m_z
3	0.99200	0.93600	0.75000	0,0,m_z
4	0.00800	0.06400	0.25000	0,0,m_z

Atom	x	y	z	Symmetry constraints on M	M_y
1	0.50000	0.00000	0.00000	m_x,m_y,m_z	1.77000
2	0.50000	0.00000	0.50000	-m_x,-m_y,m_z	-1.77000
3	0.00000	0.50000	0.50000	m_x,-m_y,m_z	-1.77000
4	0.00000	0.50000	0.00000	-m_x,m_y,m_z	1.77000

Atom	x	y	z
1	0.57500	0.02400	0.75000
2	0.42500	0.97600	0.25000
3	0.92500	0.52400	0.75000
4	0.07500	0.47600	0.25000

Atom	x	y	z
1	0.70500	0.31400	0.04600
2	0.29500	0.68600	0.54600
3	0.29500	0.68600	0.95400
4	0.70500	0.31400	0.45400
5	0.79500	0.81400	0.45400
6	0.20500	0.18600	0.95400
7	0.20500	0.18600	0.54600
8	0.79500	0.81400	0.04600

Reference: S. Quezel-Ambrunaz, Bull. Soc. Franc. Miner. Crist. (1968) 91 339 - 343
DOI: 10.3406/bulmi.1968.6239
Atomic positions from: ICSD #15718

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: 91 K
Experiment Temperature: 1.5 K

Lattice parameters of the magnetic unit cell:
5.54500 5.78700 7.57500 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\|
Pr1	Pr	0.50800	0.43600	0.75000	4	0,0,m_z	0.0	0.0	0.0	0.00
Mn1	Mn	0.50000	0.00000	0.00000	4	m_x,m_y,m_z	0.0	1.77	0.0	1.77

Atom	x	y	z	Symmetry constraints on M
1	0.50800	0.43600	0.75000	0,0,m_z
2	0.49200	0.56400	0.25000	0,0,m_z
3	0.99200	0.93600	0.75000	0,0,m_z
4	0.00800	0.06400	0.25000	0,0,m_z

Atom	x	y	z	Symmetry constraints on M	M_y
1	0.50000	0.00000	0.00000	m_x,m_y,m_z	1.77000
2	0.50000	0.00000	0.50000	-m_x,-m_y,m_z	-1.77000
3	0.00000	0.50000	0.50000	m_x,-m_y,m_z	-1.77000
4	0.00000	0.50000	0.00000	-m_x,m_y,m_z	1.77000

[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
Position structure from a determination at 293K
Non-standard parent setting Pbnm

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep as primary
FM along c (Pbnm setting)

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

PrMnO3 (#0.608)

PrMnO₃ (#0.608)