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	Occupancy	Multiplicity
K1	K	0.48400	0.43700	0.75000	0.05	4
O1	O	0.57800	0.01200	0.75000	1.	4
O2	O	0.71600	0.30400	0.03600	1.	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	2.64000	1.05000
2	0.50000	0.00000	0.50000	-m_x,-m_y,m_z	-2.64000	1.05000
3	0.00000	0.50000	0.50000	m_x,-m_y,m_z	-2.64000	1.05000
4	0.00000	0.50000	0.00000	-m_x,m_y,m_z	2.64000	1.05000

Atom	x	y	z	Symmetry constraints on M
1	0.48400	0.43700	0.75000	0,0,m_z
2	0.51600	0.56300	0.25000	0,0,m_z
3	0.01600	0.93700	0.75000	0,0,m_z
4	0.98400	0.06300	0.25000	0,0,m_z

Atom	x	y	z
1	0.48400	0.43700	0.75000
2	0.51600	0.56300	0.25000
3	0.01600	0.93700	0.75000
4	0.98400	0.06300	0.25000

Atom	x	y	z
1	0.57800	0.01200	0.75000
2	0.42200	0.98800	0.25000
3	0.92200	0.51200	0.75000
4	0.07800	0.48800	0.25000

Atom	x	y	z
1	0.71600	0.30400	0.03600
2	0.28400	0.69600	0.53600
3	0.28400	0.69600	0.96400
4	0.71600	0.30400	0.46400
5	0.78400	0.80400	0.46400
6	0.21600	0.19600	0.96400
7	0.21600	0.19600	0.53600
8	0.78400	0.80400	0.03600

Reference: Z., Jirak!, J. Hejtmanek, K. Knizek, JOURNAL OF SOLID STATE CHEMISTRY (1997) 132 98 - 106
DOI: 10.1006@jssc.1997.7414
Atomic positions from: ICSD #84923

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: 85 K
Experiment Temperature: 4 K

Lattice parameters of the magnetic unit cell:
5.448 5.676 7.579 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	Occupancy	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Mn1	Mn	0.50000	0.00000	0.00000	1.	4	m_x,m_y,m_z	0.0	2.64(8)	1.05(20)	2.84
Pr1	Pr	0.48400	0.43700	0.75000	0.95	4	0,0,m_z	0.0	0.0	0.0	0.00

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	2.64000	1.05000
2	0.50000	0.00000	0.50000	-m_x,-m_y,m_z	-2.64000	1.05000
3	0.00000	0.50000	0.50000	m_x,-m_y,m_z	-2.64000	1.05000
4	0.00000	0.50000	0.00000	-m_x,m_y,m_z	2.64000	1.05000

Atom	x	y	z	Symmetry constraints on M
1	0.48400	0.43700	0.75000	0,0,m_z
2	0.51600	0.56300	0.25000	0,0,m_z
3	0.01600	0.93700	0.75000	0,0,m_z
4	0.98400	0.06300	0.25000	0,0,m_z

[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 except cell parameters from a determination at 290K
Non-standard parent setting Pbnm
FM along c (setting Pbnm)
The relative sign of the Mn moment components along y and z specifies two non-equivalent arrangements. Both components on the layer at z=0 have been assumed positive.

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

Pr0.95K0.05MnO3 (#0.610)

Pr_0.95K_0.05MnO₃ (#0.610)