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Rh2Br

Alexandria ALEX

Alex-ID: agm005455317 · Space group: C2/m (#12)

Basic Information

Formula
Rh2Br
Alex-ID
agm005455317
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
112.27
ų
Cell a
6.5030
Å
Cell b
6.5030
Å
Cell c
5.1676
Å
α angle
73.79
°
β angle
73.79
°
γ angle
32.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rh2Br
Rh
4.00 · 66.7%
Br
2.00 · 33.3%

Energy & Stability

Energy above hull
0.5338
eV/atom
Formation energy
0.3470
eV/atom
Corrected total energy
-30.6697
eV
Raw total energy
-30.6697
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0250
eV
DOS at Fermi level
5.3218
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1827_spg2

Decomposition

RhBr3 Rh

Computed at

2023-03-19 06:28:19.905940

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: agm005455317).

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 agm005455317
data_agm005455317
_cell_length_a     6.50303
_cell_length_b     6.50303
_cell_length_c     5.16758
_cell_angle_alpha  73.79491
_cell_angle_beta   73.79491
_cell_angle_gamma  32.47526
_cell_volume       112.27225
_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
  Rh1 Rh 0.46503 0.46503 0.27005 1.00000
  Rh2 Rh 0.10120 0.10120 0.30975 1.00000
  Rh3 Rh 0.89880 0.89880 0.69025 1.00000
  Rh4 Rh 0.53497 0.53497 0.72995 1.00000
  Br1 Br 0.83299 0.83299 0.18349 1.00000
  Br2 Br 0.16701 0.16701 0.81651 1.00000
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