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

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CuCl(C4H4N2)2(BF4) (#1.474)

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Magnetic structure with all atoms

Magnetic structure with only magnetic atoms


Reference: M. Kubus, A. Lanza, R. Scatena, L.H.R.D. Santos, B. Wehinger, N. Casati, C. Fiolka, L. Keller, P. Macchi, C. Ruegg and K.W. Krämer, Inorganic Chemistry (2018) 57 4934-4943.
DOI: 10.1021/acs.inorgchem.7b03150
Atomic positions from: ICSD #264228

Parent space group (paramagnetic phase): P4/nbm (#125)
Propagation vector: k1 (0, 0, 1/2)

Transition Temperature: 3.9(1) K
Experiment Temperature: 1.5 K

Lattice parameters of the magnetic unit cell:
9.75710 9.75710 11.69000 90.00 90.00 90.00
Transformation from parent structure: (a,b,2c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pbnna (#52.315) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (a,c,-b;0,0,1/4)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: mmm1' (8.2.25)
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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|
Cu1Cu0.750000.750000.000004mx,0,00.76(8)0.00.00.76

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



Active Irreps:                                           
Irrep decomposition via


labeldim. full irrepdim. small irrepdirectionactionnumber of modes
mZ5- 2 2 special primary 1


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Comments (symmetry):

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