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

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CsMn(NCS)3 (#1.781)

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Magnetic structure with all atoms

Magnetic structure with only magnetic atoms


Reference: M. Geers, J. Y. Lee, S. Ling, O. Fabelo, L. Canadillas-Delgado, M. J. Cliffe, Chem. Sci. (2023) 14 3531 - 3540
DOI: 10.1039/d2sc06861c
Atomic positions from: same reference

Parent space group (paramagnetic phase): P21/n (#14) (non-standard)
Transformation to a standard setting: (a,b,-a+c;0,0,0)
    [View matrix form]
Propagation vector: k1 (0, 1/2, 1/2)

Transition Temperature: 16.8 K
Experiment Temperature: 2 K

Lattice parameters of the magnetic unit cell:
12.7468 26.4892 11.3082 90.3000 95.8400 90.1000
Transformation from parent structure: (a,2b,2c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: PS-1 (#2.7) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (a,1/2b-1/2c,c;0,0,1/4)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: -11' (2.2.4)
    [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]
                                        

LabelAtom typexyzMultiplicitySymmetry constraints on MMxMyMz|M|
Mn1_1Mn0.500000.000000.250004mx,my,mz-1.9(5)1.6(10)3.7(5)4.61
Mn1_2Mn0.000000.250000.000004mx,my,mz-1.1(10)3.3(4)-3.2(7)4.66
Mn2_1Mn0.000000.000000.250004mx,my,mz1.6(5)-1.7(10)-3.8(5)4.59
Mn2_2Mn0.500000.250000.000004mx,my,mz-1.5(10)-4.4(4)0.1(8)4.65

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



Active Irreps:                                           
Irrep decomposition via


labeldim. full irrepdim. small irrepdirectionactionnumber of modes
mD1-D2- 2 2 general primary 6


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