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CuRhBr3

Alexandria ALEX

Alex-ID: agm005408638 · Space group: Pm-3m (#221)

Basic Information

Formula
CuRhBr3
Alex-ID
agm005408638
Elements
3
Sites
5
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
128.94
ų
Cell a
5.0520
Å
Cell b
5.0520
Å
Cell c
5.0520
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuRhBr3
Cu
1.00 · 20.0%
Rh
1.00 · 20.0%
Br
3.00 · 60.0%

Energy & Stability

Energy above hull
0.6451
eV/atom
Formation energy
0.3089
eV/atom
Corrected total energy
-14.9857
eV
Raw total energy
-14.9857
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.7482
Total magnetisation
0.1144
μB

Additional Information

Prototype ID

ABC3_0_spg221

Decomposition

RhBr3 Cu

Computed at

2023-03-17 14:51:49.778869

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: agm005408638).

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 agm005408638
data_agm005408638
_cell_length_a     5.05197
_cell_length_b     5.05197
_cell_length_c     5.05197
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       128.93841
_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
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.00000 0.50000 0.00000 1.00000
  Br2 Br 0.00000 0.00000 0.50000 1.00000
  Br3 Br 0.50000 0.00000 0.00000 1.00000
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