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Rh3Br

Alexandria ALEX

Alex-ID: agm005489653 · Space group: Cmcm (#63)

Basic Information

Formula
Rh3Br
Alex-ID
agm005489653
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
129.41
ų
Cell a
5.4089
Å
Cell b
5.4089
Å
Cell c
4.4563
Å
α angle
90.00
°
β angle
90.00
°
γ angle
97.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rh3Br
Rh
6.00 · 75.0%
Br
2.00 · 25.0%

Energy & Stability

Energy above hull
0.7229
eV/atom
Formation energy
0.5828
eV/atom
Corrected total energy
-42.7921
eV
Raw total energy
-42.7921
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
11.3273
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1703_spg63

Decomposition

RhBr3 Rh

Computed at

2023-03-18 09:25:53.311416

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: agm005489653).

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 agm005489653
data_agm005489653
_cell_length_a     5.40894
_cell_length_b     5.40894
_cell_length_c     4.45632
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  96.99776
_cell_volume       129.40563
_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 0.19697 0.80303 0.75000 1.00000
  Rh2 Rh 0.80303 0.19697 0.25000 1.00000
  Rh3 Rh 0.71289 0.89227 0.75000 1.00000
  Rh4 Rh 0.28711 0.10773 0.25000 1.00000
  Rh5 Rh 0.89227 0.71289 0.25000 1.00000
  Rh6 Rh 0.10773 0.28711 0.75000 1.00000
  Br1 Br 0.64661 0.35339 0.75000 1.00000
  Br2 Br 0.35339 0.64661 0.25000 1.00000
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