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: R. Morrow, R. Mishra, O.D. Restrepo, M.R. Ball, W. Windl, S. Wurmehl, U. Stockert, B. Buchner and P.M. Woodward, Journal of the American Chemical Society (2013) 135 18824-18830.
DOI: 10.1021/ja407342w
Atomic positions from: ICSD #73650

Parent space group (paramagnetic phase): I4/mmm (#139)
Propagation vector(s):
k1 (0, 0, 1/2)
k2 (0, 0, 1)

Transition Temperature: 19 K
Experiment Temperature: 1.6 K

Lattice parameters of the magnetic unit cell:
3.90100 3.90100 19.37200 90.00 90.00 90.00
Transformation from parent structure: (a,b,2c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P4/mm'm' (#123.345) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (a,b,c;0,0,1/4)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: 4/mm'm' (15.6.58)
    [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_1	Pr	0.00000	0.00000	0.00000	2	0,0,m_z	0.0	0.0	3.08(2)	3.08
Pr1_2	Pr	0.50000	0.50000	0.25000	1	0,0,m_z	0.0	0.0	-3.08	3.08
Pr1_3	Pr	0.50000	0.50000	0.75000	1	0,0,m_z	0.0	0.0	-3.08	3.08
Co1_1	Co	0.00000	0.50000	0.12500	4	0,0,m_z	0.0	0.0	0.90(5)	0.90
Co1_2	Co	0.00000	0.50000	0.62500	4	0,0,m_z	0.0	0.0	-0.9	0.90

[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
mLD4	2	1	special	primary	2
mM3+	1	1		primary	1
mGM3+	1	1		secondary	2	no

Comments:

NPD
Co and Pr orderings take place at different temperatures (304K and 19K, respectively)

Comments (symmetry):

2k magnetic structure
2k-maximal symmetry
Co ordering (irrep mM3+), Pr ordering (irrep mLD4)
According to magnetic symmetry weak FM (secondary irrep mGM3+) is expected

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