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+1/2,-z,+1	{ 2₀₁₀ \| 0 1/2 0 }
3	-x,-y+1/2,z,+1	{ 2₀₀₁ \| 0 1/2 0 }
4	x,-y,-z,+1	{ 2₁₀₀ \| 0 }
5	-x+1/2,-y+1/2,-z,+1	{ -1 \| 1/2 1/2 0 }
6	x+1/2,-y,z,+1	{ m₀₁₀ \| 1/2 0 0 }
7	x+1/2,y,-z,+1	{ m₀₀₁ \| 1/2 0 0 }
8	-x+1/2,y+1/2,z,+1	{ m₁₀₀ \| 1/2 1/2 0 }
(1/2,1/2,0)' + set click here to show and hide
9	x+1/2,y+1/2,z,-1	{ 1' \| 1/2 1/2 0 }
10	-x+1/2,y,-z,-1	{ 2'₀₁₀ \| 1/2 0 0 }
11	-x+1/2,-y,z,-1	{ 2'₀₀₁ \| 1/2 0 0 }
12	x+1/2,-y+1/2,-z,-1	{ 2'₁₀₀ \| 1/2 1/2 0 }
13	-x,-y,-z,-1	{ -1' \| 0 }
14	x,-y+1/2,z,-1	{ m'₀₁₀ \| 0 1/2 0 }
15	x,y+1/2,-z,-1	{ m'₀₀₁ \| 0 1/2 0 }
16	-x,y,z,-1	{ m'₁₀₀ \| 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,y,-z,+1	2₀₁₀
3	-x,-y,z,+1	2₀₀₁
4	x,-y,-z,+1	2₁₀₀
5	-x,-y,-z,+1	-1
6	x,-y,z,+1	m₀₁₀
7	x,y,-z,+1	m₀₀₁
8	-x,y,z,+1	m₁₀₀
1' + set click here to show and hide
9	x,y,z,-1	1'
10	-x,y,-z,-1	2'₀₁₀
11	-x,-y,z,-1	2'₀₀₁
12	x,-y,-z,-1	2'₁₀₀
13	-x,-y,-z,-1	-1'
14	x,-y,z,-1	m'₀₁₀
15	x,y,-z,-1	m'₀₀₁
16	-x,y,z,-1	m'₁₀₀

Label	Atom type	x	y	z	Multiplicity
As1	As	0.00000	0.25000	0.65650	4
O1	O	0.25000	0.00000	0.00000	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.25000	0.13850	0,0,m_z	0.00000	0.00000	0.00000
2	0.00000	0.75000	0.86150	0,0,-m_z	0.00000	0.00000	0.00000
(1/2,1/2,0)' + set click here to show and hide
3	0.50000	0.75000	0.13850	0,0,-m_z	0.00000	0.00000	0.00000
4	0.50000	0.25000	0.86150	0,0,m_z	0.00000	0.00000	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.25000	0.00000	0.50000	m_x,0,0	0.35000	0.00000	0.00000
2	0.25000	0.50000	0.50000	m_x,0,0	0.35000	0.00000	0.00000
(1/2,1/2,0)' + set click here to show and hide
3	0.75000	0.50000	0.50000	-m_x,0,0	-0.35000	0.00000	0.00000
4	0.75000	0.00000	0.50000	-m_x,0,0	-0.35000	0.00000	0.00000

Atom	x	y	z
1	0.00000	0.25000	0.65650
2	0.00000	0.75000	0.34350
(1/2,1/2,0)' + set click here to show and hide
3	0.50000	0.75000	0.65650
4	0.50000	0.25000	0.34350

Atom	x	y	z
1	0.25000	0.00000	0.00000
2	0.25000	0.50000	0.00000
(1/2,1/2,0)' + set click here to show and hide
3	0.75000	0.50000	0.00000
4	0.75000	0.00000	0.00000

Reference: S. A. J. Kimber, D. N. Argyriou, F. Yokaichiya, K. Habicht, S. Gerischer, T. Hansen, T. Chatterji, R. Klingeler, C. Hess, G. Behr, A. Kondrat, B. Buchner, Physical Review B (2008) 78 140503(R)
DOI: 10.1103/PhysRevB.78.140503
Atomic positions from: ICSD #162833

Parent space group (paramagnetic phase): Cmme (#67)
Propagation vector: k1 (1, 0, 0)

Transition Temperature: 85 K
Experiment Temperature: 30 K

Lattice parameters of the magnetic unit cell:
5.63740 5.60630 8.59660 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P_Bcca (#54.350) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (b,c,a;1/4,1/4,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: mmm.1' (8.2.25)
    [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	0.00000	0.25000	0.13850	4	0,0,m_z	0.0	0.0	0.0	0.00
Fe1	Fe	0.25000	0.00000	0.50000	4	m_x,0,0	0.35(5)	0.0	0.0	0.35

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.25000	0.13850	0,0,m_z	0.00000	0.00000	0.00000
2	0.00000	0.75000	0.86150	0,0,-m_z	0.00000	0.00000	0.00000
(1/2,1/2,0)' + set click here to show and hide
3	0.50000	0.75000	0.13850	0,0,-m_z	0.00000	0.00000	0.00000
4	0.50000	0.25000	0.86150	0,0,m_z	0.00000	0.00000	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.25000	0.00000	0.50000	m_x,0,0	0.35000	0.00000	0.00000
2	0.25000	0.50000	0.50000	m_x,0,0	0.35000	0.00000	0.00000
(1/2,1/2,0)' + set click here to show and hide
3	0.75000	0.50000	0.50000	-m_x,0,0	-0.35000	0.00000	0.00000
4	0.75000	0.00000	0.50000	-m_x,0,0	-0.35000	0.00000	0.00000

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mY3-	1	1	primary	2

Comments:

NPD
Fe moments aare reported to order at 84K, while Pr becomes ordered below 12K
Position structure is not given. Here that reported by another study at 5K is used.
This paper also reports the magnetic structure at 1.4K aith Pr also ordered, but the information given is incomplete.

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

PrFeAsO (#1.585)