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: Yi-Qiang Lin, Hao Jiang, Jia-Xin Li, Hua-Xun Li, Hao Li, Si-Qi Wu, Shi-Jie Song, Wu-Zhang Yang, Yun-Lei Sun, Zhi Ren, Bai-jiang Lv, Guang-Han Cao, Inorg. Chem. (2025) 64 6488 - 6496
DOI: 10.1021/acs.inorgchem.4c05253
Atomic positions from: same reference

Parent space group (paramagnetic phase): P4/nmm (#129)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 335 K
Experiment Temperature: 200 K

Lattice parameters of the magnetic unit cell:
3.92464(8) 3.92464(8) 15.9381(5) 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P4'/n'm'm (#129.416) (standard setting)
    [View symmetry operations]
Transformation to a standard setting: (a,b,c;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: 4'/m'm'm (15.5.57)
    [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	Occupancy	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Cr1	Cr	0.25000	0.25000	0.3119	0.13(2)	2	0,0,0	0.0	0.0	0.0	0.00
Cr2	Cr	0.25000	0.75000	0.00000	0.87(2)	2	0,0,m_z	0.0	0.0	1.7(1)	1.70

[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	1

Comments:

NPD

Comments (symmetry):

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

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