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	{ 2₀₁₀ \| 1/2 1/2 0 }
3	-x+1/2,y+1/2,z+1/2,+1	{ m₁₀₀ \| 1/2 1/2 1/2 }
4	x,y,-z+1/2,+1	{ m₀₀₁ \| 0 0 1/2 }
5	x+1/2,-y+1/2,-z+1/2,-1	{ 2'₁₀₀ \| 1/2 1/2 1/2 }
6	-x,-y,z+1/2,-1	{ 2'₀₀₁ \| 0 0 1/2 }
7	-x,-y,-z,-1	{ -1' \| 0 }
8	x+1/2,-y+1/2,z,-1	{ m'₀₁₀ \| 1/2 1/2 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,y,-z,+1	2₀₁₀
3	-x,y,z,+1	m₁₀₀
4	x,y,-z,+1	m₀₀₁
5	x,-y,-z,-1	2'₁₀₀
6	-x,-y,z,-1	2'₀₀₁
7	-x,-y,-z,-1	-1'
8	x,-y,z,-1	m'₀₁₀

Label	Atom type	x	y	z	Multiplicity
Ca1	Ca	0.24400	0.34600	0.75000	4
O1	O	0.29200	0.66200	0.75000	4
O2	O	0.38500	0.97700	0.75000	4
O3	O	0.47900	0.21600	0.75000	4
O4	O	0.08100	0.92400	0.75000	4

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.06700	0.11000	0.75000	0,0,m_z	4.26000
2	0.43300	0.61000	0.25000	0,0,-m_z	-4.26000
3	0.56700	0.39000	0.75000	0,0,m_z	4.26000
4	0.93300	0.89000	0.25000	0,0,-m_z	-4.26000

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.08000	0.60800	0.75000	0,0,m_z	-4.26000
2	0.42000	0.10800	0.25000	0,0,-m_z	4.26000
3	0.58000	0.89200	0.75000	0,0,m_z	-4.26000
4	0.92000	0.39200	0.25000	0,0,-m_z	4.26000

Atom	x	y	z
1	0.24400	0.34600	0.75000
2	0.25600	0.84600	0.25000
3	0.74400	0.15400	0.75000
4	0.75600	0.65400	0.25000

Atom	x	y	z
1	0.29200	0.66200	0.75000
2	0.20800	0.16200	0.25000
3	0.79200	0.83800	0.75000
4	0.70800	0.33800	0.25000

Atom	x	y	z
1	0.38500	0.97700	0.75000
2	0.11500	0.47700	0.25000
3	0.88500	0.52300	0.75000
4	0.61500	0.02300	0.25000

Atom	x	y	z
1	0.47900	0.21600	0.75000
2	0.02100	0.71600	0.25000
3	0.97900	0.28400	0.75000
4	0.52100	0.78400	0.25000

Atom	x	y	z
1	0.08100	0.92400	0.75000
2	0.41900	0.42400	0.25000
3	0.58100	0.57600	0.75000
4	0.91900	0.07600	0.25000

Reference: L. M. Corliss, J. M. Hastings, W. Kunnmann, Phys. Rev. (1967) 160 408 - 413
DOI: 10.1103/PhysRev.160.408
Atomic positions from: ICSD #16695

Parent space group (paramagnetic phase): Pnam (#62) (non-standard)
Transformation to a standard setting: (a,c,-b;0,0,0)
    [View matrix form]
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 200 K

Lattice parameters of the magnetic unit cell:
9.23000 10.70500 3.02400 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pnma' (#62.445) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (a,c,-b;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: m'mm (8.3.26)
    [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\|
Fe1	Fe	0.06700	0.11000	0.75000	4	0,0,m_z	0.0	0.0	4.26(10)	4.26
Fe2	Fe	0.08000	0.60800	0.75000	4	0,0,m_z	0.0	0.0	-4.26(10)	4.26

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.06700	0.11000	0.75000	0,0,m_z	4.26000
2	0.43300	0.61000	0.25000	0,0,-m_z	-4.26000
3	0.56700	0.39000	0.75000	0,0,m_z	4.26000
4	0.93300	0.89000	0.25000	0,0,-m_z	-4.26000

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.08000	0.60800	0.75000	0,0,m_z	-4.26000
2	0.42000	0.10800	0.25000	0,0,-m_z	4.26000
3	0.58000	0.89200	0.75000	0,0,m_z	-4.26000
4	0.92000	0.39200	0.25000	0,0,-m_z	4.26000

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mGM2-	1	1	primary	2

Comments:

NPD
So-called phase B
Non-standard Pnam setting of the parent space group
Position structure from a determination at room temperature by another work, retrieved from the ICSD
Below 170K a different phase (phase A) appears (see #0.968), which coexists within some temperature interval and prevails at lower temperatures.
In compounds with some Cr mixing in the Fe site the coexistence of the present phase B with phase A happens up to the lowest temperatures.
Linear magnetolectric response is symmetry allowed, if insulator.
The moment magnitude as a function of experiment temperature is not given. Here, the reported value at 4.2K for the other phase A is used as an extrapolated saturated value.

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep

Bilbao Crystallographic Server
https://www.cryst.ehu.es

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

CaFe2O4 (#0.969)

CaFe₂O₄ (#0.969)