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

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NiS2 (#1.167)

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Magnetic structure with all atoms

Magnetic structure with only magnetic atoms


Reference: S. Yano, D. Louca, J. Yang, U. Chatterjee, D.E. Bugaris, D.Y. Chung, L. Peng, M. Grayson and M.G. Kanatzidis, Physical Review B (2016) 93.
DOI: 10.1103/physrevb.93.024409
Atomic positions from: ICSD #76684

Parent space group (paramagnetic phase): Pa-3 (#205)
Propagation vector: k1 (1/2, 1/2, 1/2)

Transition Temperature: 39 K
Experiment Temperature: 2 K

Lattice parameters of the magnetic unit cell:
11.37400 11.37400 11.37400 90.00 90.00 90.00
Transformation from parent structure: (2a,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: (1/2a-1/2c,-1/2a+1/2b,c;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: -1.1' (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|
Ni1_1Ni0.000000.000000.000008mx,my,mz-0.8950.8950.01.27
Ni1_2Ni0.250000.000000.250008mx,my,mz0.517-0.1380.3780.66
Ni1_3Ni0.000000.250000.250008mx,my,mz-0.138-0.517-0.3780.66
Ni1_4Ni0.250000.250000.000008mx,my,mz-0.5170.517-1.0331.27

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



Active Irreps:                                           
Irrep decomposition via


labeldim. full irrepdim. small irrepdirectionactionnumber of modespresence
mR1+R3+ 4 4 general primary 8
mR2+R2+ 4 4 general secondary 4 no


Comments:
Comments (symmetry):

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