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	0.08100	0.48310	0.25000	4
O2	O	-0.28700	0.28960	0.03350	8

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.99260	0.03541	0.25000	0,0,m_z	0.50000
2	0.00740	0.96459	0.75000	0,0,m_z	0.50000
3	0.50740	0.53541	0.25000	0,0,m_z	0.50000
4	0.49260	0.46459	0.75000	0,0,m_z	0.50000

Atom	x	y	z	Symmetry constraints on M	M_x
1	0.50000	0.00000	0.00000	m_x,m_y,m_z	2.46000
2	0.50000	0.00000	0.50000	-m_x,-m_y,m_z	-2.46000
3	0.00000	0.50000	0.50000	m_x,-m_y,m_z	2.46000
4	0.00000	0.50000	0.00000	-m_x,m_y,m_z	-2.46000

Atom	x	y	z
1	0.08100	0.48310	0.25000
2	0.91900	0.51690	0.75000
3	0.41900	0.98310	0.25000
4	0.58100	0.01690	0.75000

Atom	x	y	z
1	0.71300	0.28960	0.03350
2	0.28700	0.71040	0.53350
3	0.28700	0.71040	0.96650
4	0.71300	0.28960	0.46650
5	0.78700	0.78960	0.46650
6	0.21300	0.21040	0.96650
7	0.21300	0.21040	0.53350
8	0.78700	0.78960	0.03350

Reference: E. F. Bertaut, G. Bassi, G. Buisson, P. Burlet, J. Chappert, A. Delapalme, J. Mareschal, G. Roult, R. Aleonard, R. Pauthenet, J. P. Rebouillat, JOURNAL OF APPLIED PHYSICS (1966) 37 1038 - 1039
DOI: 10.1063/1.1708325
Atomic positions from: ICSD #251097

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: 239 K
Experiment Temperature: 4.2 K

Lattice parameters of the magnetic unit cell:
5.4503 5.4799 7.7154 90.0000 90.0000 90.0000
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	-0.00740	0.03541	0.25000	4	0,0,m_z	0.0	0.0	0.5(4)	0.50
Cr1	Cr	0.50000	0.00000	0.00000	4	m_x,m_y,m_z	2.46	0.0	0.0	2.46

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.99260	0.03541	0.25000	0,0,m_z	0.50000
2	0.00740	0.96459	0.75000	0,0,m_z	0.50000
3	0.50740	0.53541	0.25000	0,0,m_z	0.50000
4	0.49260	0.46459	0.75000	0,0,m_z	0.50000

Atom	x	y	z	Symmetry constraints on M	M_x
1	0.50000	0.00000	0.00000	m_x,m_y,m_z	2.46000
2	0.50000	0.00000	0.50000	-m_x,-m_y,m_z	-2.46000
3	0.00000	0.50000	0.50000	m_x,-m_y,m_z	2.46000
4	0.00000	0.50000	0.00000	-m_x,m_y,m_z	-2.46000

[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	3

Comments:

NPD
Position structure from another study at 293K
Non-standard setting Pbnm of the parent space group

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep as primary
Irrep label used here refers to the standard setting Pnma of the parent space group
FM along c (Pbnm setting)
The relative sign with respect to the Cr mode of the Fz component of Pr atoms is not specified. Here one of the two non-equivalent possibilities has been arbitrarily chosen.

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

PrCrO3 (#0.588)

PrCrO₃ (#0.588)