Navigation

HEAS Data Platform · Materials Science Database

RhBr

Alexandria ALEX

Alex-ID: agm005455231 · Space group: Cm (#8)

Basic Information

Formula
RhBr
Alex-ID
agm005455231
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
167.03
ų
Cell a
8.5167
Å
Cell b
8.5167
Å
Cell c
5.7661
Å
α angle
70.35
°
β angle
70.35
°
γ angle
25.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RhBr
Rh
3.00 · 50.0%
Br
3.00 · 50.0%

Energy & Stability

Energy above hull
0.4435
eV/atom
Formation energy
0.1632
eV/atom
Corrected total energy
-26.0935
eV
Raw total energy
-26.0935
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0740
eV
DOS at Fermi level
5.8798
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_1694_spg8

Decomposition

RhBr3 Rh

Computed at

2023-03-19 07:13:23.990421

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: agm005455231).

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 agm005455231
data_agm005455231
_cell_length_a     8.51670
_cell_length_b     8.51670
_cell_length_c     5.76614
_cell_angle_alpha  70.34839
_cell_angle_beta   70.34839
_cell_angle_gamma  25.17749
_cell_volume       167.03291
_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 0.43553 0.43553 0.85820 1.00000
  Rh2 Rh 0.93025 0.93025 0.53900 1.00000
  Rh3 Rh 0.31962 0.31962 0.67415 1.00000
  Br1 Br 0.88248 0.88248 0.16854 1.00000
  Br2 Br 0.71293 0.71293 0.81482 1.00000
  Br3 Br 0.55253 0.55253 0.44530 1.00000
Get direct link