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Bi6RhBr2

Alexandria ALEX

Alex-ID: agm005652641 · Space group: C2/c (#15)

Basic Information

Formula
Bi6RhBr2
Alex-ID
agm005652641
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
609.12
ų
Cell a
10.0264
Å
Cell b
10.0264
Å
Cell c
7.8593
Å
α angle
94.73
°
β angle
94.73
°
γ angle
128.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi6RhBr2
Bi
12.00 · 66.7%
Rh
2.00 · 11.1%
Br
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1600
eV/atom
Formation energy
-0.1507
eV/atom
Corrected total energy
-70.6778
eV
Raw total energy
-70.6778
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4070
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1878_spg15

Decomposition

Bi12Rh3Br2 Bi BiBr3

Computed at

2023-07-06 13:21:37.058079

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: agm005652641).

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 agm005652641
data_agm005652641
_cell_length_a     10.02644
_cell_length_b     10.02644
_cell_length_c     7.85929
_cell_angle_alpha  94.72932
_cell_angle_beta   94.72932
_cell_angle_gamma  128.26975
_cell_volume       609.12459
_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
  Bi1 Bi 0.66387 0.69700 0.15873 1.00000
  Bi2 Bi 0.30300 0.33613 0.34127 1.00000
  Bi3 Bi 0.33613 0.30300 0.84127 1.00000
  Bi4 Bi 0.69700 0.66387 0.65873 1.00000
  Bi5 Bi 0.89418 0.61075 0.25958 1.00000
  Bi6 Bi 0.38925 0.10582 0.24042 1.00000
  Bi7 Bi 0.10582 0.38925 0.74042 1.00000
  Bi8 Bi 0.61075 0.89418 0.75958 1.00000
  Bi9 Bi 0.17466 0.96724 0.54684 1.00000
  Bi10 Bi 0.03276 0.82534 0.95316 1.00000
  Bi11 Bi 0.82534 0.03276 0.45316 1.00000
  Bi12 Bi 0.96724 0.17466 0.04684 1.00000
  Rh1 Rh 0.01857 0.98143 0.25000 1.00000
  Rh2 Rh 0.98143 0.01857 0.75000 1.00000
  Br1 Br 0.33600 0.73826 0.00435 1.00000
  Br2 Br 0.26174 0.66400 0.49565 1.00000
  Br3 Br 0.66400 0.26174 0.99565 1.00000
  Br4 Br 0.73826 0.33600 0.50435 1.00000
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