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: C. Mielke III, W.L. Ma, V. Pomjakushin, O. Zaharko, S. Sturniolo, X. Liu, V. Ukleev, J.S. White, J.-X. Yin, S.S. Tsirkin, C.B. Larsen, T.A. Cochran, M. Medarde, V. Porée, D. Das, R. Gupta, C.N. Wang, J. Chang, Z.Q. Wang, R. Khasanov, T. Neupert, A. Amato, L. Liborio, S. Jia, M.Z. Hasan, H. Luetkens, Z. Guguchia, COMMUNICATIONS PHYSICS (2022) 5 107
DOI: 10.1038/s42005-022-00885-4
Atomic positions from: same reference

Parent space group (paramagnetic phase): P6/mmm (#191)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 20 K
Experiment Temperature: 1.8 K

Lattice parameters of the magnetic unit cell:
5.50127 5.50127 8.99094 90.0000 90.0000 120.000
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P6/mm'm' (#191.240) (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: 6/mm'm' (27.6.105)
    [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\|
Tb1	Tb	0.00000	0.00000	0.00000	1	0,0,M_z	0.0	0.0	8.99(6)	8.99
Mn1	Mn	0.50000	0.00000	0.2487(4)	6	0,0,M_z	0.0	0.0	-2.27(3)	2.27

[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
mGM2+	1	1	special	primary	1

Comments:

Powder and single crystal diffraction and muon spin rotation.
A model under the MSG Cm'm'm (No. 65.485), mGM5+, fits the data slightly better but allowing two different Mn sites. The higher-symmetry P 6/mm'm' was selected as the preferred candidate structure, because the refinements in Cm'm'm converged to two very similar magnetic moment sizes on the two Mn sites.
FiM along z

Comments (symmetry):

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

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