MAGNDATA arrow Collection of Magnetic Structures


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

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Cu4(OH)6FBr (#0.393)

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Magnetic structure with all atoms

Magnetic structure with only magnetic atoms


Reference: R.W. Smaha, W. He, J.M. Jiang, J. Wen, Y.-F. Jiang, J.P. Sheckelton, C.J. Titus, S.G. Wang, Y.-S. Chen, S.J. Teat, A.A. Aczel, Y. Zhao, G. Xu, J.W. Lynn, H.-C. Jiang and Y.S. Lee, npj Quantum Materials (2020) 5.
DOI: 10.1038/s41535-020-0222-8
Atomic positions from: same reference

Parent space group (paramagnetic phase): P63/m (#176)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 6 K
Experiment Temperature: 2.7 K

Lattice parameters of the magnetic unit cell:
13.3208 13.3208 9.2662 90 90 120
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P21'/m' (#11.54) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (b,c,a;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: 2'/m' (5.5.16)
    [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 typexyzOccupancyMultiplicitySymmetry constraints on MMxMyMz|M|
Cu1_1Cu0.500010.250460.514mx,my,mz-0.030.120.080.16
Cu1_2Cu-0.250460.249550.514mx,my,mz-0.14-0.170.00.16
Cu1_3Cu-0.24955-0.500010.514mx,my,mz0.150.03-0.080.16
Cu2_1Cu0.249820.250190.4971114mx,my,mz-0.1-0.260.00.23
Cu2_2Cu-0.25019-0.000370.4971114mx,my,mz0.230.14-0.110.23
Cu2_3Cu0.00037-0.249820.4971114mx,my,mz-0.140.090.110.23
Cu3_1Cu0.371390.685720.250.33332mx,my,0-0.14-0.120.00.13
Cu3_2Cu-0.68572-0.314330.250.33332mx,my,0-0.14-0.120.00.13
Cu3_3Cu0.31433-0.371390.250.33332mx,my,0-0.14-0.120.00.13
Cu4_1Cu0.314220.185520.250.23962mx,my,00.150.0750.00.13
Cu4_2Cu-0.185520.12870.250.23962mx,my,0-0.0750.0750.00.13
Cu4_3Cu-0.1287-0.314220.250.23962mx,my,0-0.075-0.150.00.13
Cu5_1Cu0.314380.128570.250.42742mx,my,00.150.0750.00.13
Cu5_2Cu-0.128570.185810.250.42742mx,my,0-0.0750.0750.00.13
Cu5_3Cu-0.18581-0.314380.250.42742mx,my,0-0.075-0.150.00.13
Cu6_1Cu0.371430.185520.250.3342mx,my,00.150.0750.00.13
Cu6_2Cu-0.185520.185910.250.3342mx,my,0-0.0750.0750.00.13
Cu6_3Cu-0.18591-0.371430.250.3342mx,my,0-0.075-0.150.00.13

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



Active Irreps:                                           
Irrep decomposition via


labeldim. full irrepdim. small irrepdirectionactionpresence
mGM4+GM6+ 2 2 general primary
mGM2+ 1 1 secondary? yes


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