MAGNDATA - Collection of Magnetic Structures

MAGNDATA

Collection of Magnetic Structures

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

Magnetic structure with all atoms

Magnetic structure with only magnetic atoms

Reference: M. Atoji, J. Chem. Phys. (1967) 46 1891 - ?
DOI: 10.1063/1.1840950
Atomic positions from: ICSD #17026

Parent space group (paramagnetic phase): I4/mmm (#139)
Propagation vector: k1 (3/4, 0, 0)

Transition Temperature: 26(2) K
Experiment Temperature: 5 K

Lattice parameters of the magnetic unit cell:
14.532 3.633(2) 6.132(2) 90.00 90.00 90.00
Transformation from parent structure: (4a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P_amma (#51.298) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (a,c,-b;1/2,0,0)
    [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\|
Ho1_1	Ho	0.00000	0.00000	0.00000	2	0,0,m_z	0.0	0.0	9.75(5)	9.75
Ho1_2	Ho	0.12500	0.50000	0.50000	4	0,0,m_z	0.0	0.0	-6.89	6.89
Ho1_3	Ho	0.25000	0.00000	0.00000	2	0,0,0	0.0	0.0	0.0	0.00

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

Active Irreps:

label	dim. full irrep	dim. small irrep	direction	action	number of modes	presence
mSM4(k1)	4	1	special	primary	1
mSM4(3k1)	4	1	special	secondary	1	no

Comments:

NPD

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry
4-dim irrep along a special direction with only one pair of (k,-k) vectors as primary
The irrep star has two pairs of (k,-k) vectors. Alternative possible 2k structures involving the two pairs of k-vectors of the irrep star were not considered.
A secondary irrep (third harmonic) is symmetry allowed, but is not present, due to the relation introduced in the model between the mz moments of Ho1_1 and H1_2: -1/sqr(2), which are independent within the MSG.

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