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Cu2RhBr6

Alexandria ALEX

Alex-ID: agm005688386 · Space group: C2/m (#12)

Basic Information

Formula
Cu2RhBr6
Alex-ID
agm005688386
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
247.72
ų
Cell a
3.6648
Å
Cell b
9.0585
Å
Cell c
7.9019
Å
α angle
103.50
°
β angle
103.41
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2RhBr6
Cu
2.00 · 22.2%
Rh
1.00 · 11.1%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0389
eV/atom
Formation energy
-0.3098
eV/atom
Corrected total energy
-28.4972
eV
Raw total energy
-28.4972
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
6.0705
Total magnetisation
0.8652
μB

Additional Information

Prototype ID

AB2C6_2189_spg12

Decomposition

Cu3Br4 CuBr2 RhBr3

Computed at

2023-07-07 01:13:28.527688

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005688386).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005688386
data_agm005688386
_cell_length_a     3.66484
_cell_length_b     9.05852
_cell_length_c     7.90191
_cell_angle_alpha  103.49839
_cell_angle_beta   103.40873
_cell_angle_gamma  90.00000
_cell_volume       247.72163
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Cu1 Cu 0.83041 0.63077 0.66083 1.00000
  Cu2 Cu 0.16959 0.36923 0.33917 1.00000
  Rh1 Rh 0.50000 0.00000 0.00000 1.00000
  Br1 Br 0.34269 0.83411 0.68537 1.00000
  Br2 Br 0.95677 0.15846 0.91353 1.00000
  Br3 Br 0.64926 0.54631 0.29851 1.00000
  Br4 Br 0.04323 0.84154 0.08647 1.00000
  Br5 Br 0.65731 0.16589 0.31463 1.00000
  Br6 Br 0.35074 0.45369 0.70149 1.00000
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