Navigation

HEAS Data Platform · Materials Science Database

Rh3Br

Alexandria ALEX

Alex-ID: agm005498936 · Space group: Pm-3n (#223)

Basic Information

Formula
Rh3Br
Alex-ID
agm005498936
Elements
2
Sites
8
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
129.38
ų
Cell a
5.0577
Å
Cell b
5.0577
Å
Cell c
5.0577
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

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

Energy & Stability

Energy above hull
1.0607
eV/atom
Formation energy
0.9206
eV/atom
Corrected total energy
-40.0900
eV
Raw total energy
-40.0900
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.4151
Total magnetisation
0.0042
μB

Additional Information

Prototype ID

AB3_16_spg223

Decomposition

RhBr3 Rh

Computed at

2023-03-18 09:15:34.792888

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: agm005498936).

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 agm005498936
data_agm005498936
_cell_length_a     5.05773
_cell_length_b     5.05773
_cell_length_c     5.05773
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       129.38014
_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 0.75000 0.50000 0.00000 1.00000
  Rh2 Rh 0.25000 0.50000 0.00000 1.00000
  Rh3 Rh 0.00000 0.75000 0.50000 1.00000
  Rh4 Rh 0.00000 0.25000 0.50000 1.00000
  Rh5 Rh 0.50000 0.00000 0.25000 1.00000
  Rh6 Rh 0.50000 0.00000 0.75000 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
  Br2 Br 0.50000 0.50000 0.50000 1.00000
Get direct link