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

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BaCu3V2O8(OD)2 (#3.17)

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Magnetic structure with all atoms

Magnetic structure with only magnetic atoms


Reference: D. Boldrin, B. Fåk, E. Canevet, J. Ollivier, H. Walker, P. Manuel, D. Khalyavin and A. Wills, Physical Review Letters (2018) 121 107203.
DOI: 10.1103/physrevlett.121.107203
Atomic positions from: J. Mater. Chem. C, 2016, 4, 10315--10322

Parent space group (paramagnetic phase): P3121 (#152)
Propagation vector(s):
k1 (1/2, 0, 0)
k2 (1/2, 1/2, 0])
k3 (0, 1/2, 0)

Transition Temperature: 9 K
Experiment Temperature: 1.5 K

Lattice parameters of the magnetic unit cell:
11.83570 11.83570 20.75990 90.00 90.00 120.00
Transformation from parent structure: (2a,2b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P312'1 (#152.35) (non-standard)
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Transformation to a standard setting: (a,b,c;1/2,1/2,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: 32' (18.3.67)
    [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:
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LabelAtom typexyzMultiplicitySymmetry constraints on MMxMyMz|M|
Cu1_1Cu0.3428500.7461900.8344206mx,my,mz0.230.1150.00.20
Cu1_2Cu0.7538100.5966600.1677506mx,my,mz-0.1150.1150.00.20
Cu1_3Cu0.9033400.1571500.5010906mx,my,mz0.1150.230.00.20
Cu1_4Cu0.8428500.7461900.8344206mx,my,mz-0.23-0.1150.00.20
Cu2_1Cu0.0878800.5000000.8333303mx,2mx,mz0.1150.230.00.20
Cu2_2Cu0.0000000.5878800.1666706mx,my,mz0.230.1150.00.20
Cu2_3Cu0.5878800.5000000.8333303mx,2mx,mz0.1150.230.00.20

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



Active Irreps:                                           
Irrep decomposition via


labeldim. full irrepdim. small irrepdirectionactionnumber of modes
mM2 3 1 special-2 primary 19


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