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BiRhO3

Alexandria ALEX

Alex-ID: agm005781663 · Space group: C2/m (#12)

Basic Information

Formula
BiRhO3
Alex-ID
agm005781663
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
146.57
ų
Cell a
3.2680
Å
Cell b
7.2826
Å
Cell c
6.3216
Å
α angle
88.62
°
β angle
90.00
°
γ angle
102.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BiRhO3
Bi
2.00 · 20.0%
Rh
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2607
eV/atom
Formation energy
-1.1518
eV/atom
Corrected total energy
-63.7321
eV
Raw total energy
-59.5184
eV

Electronic Structure

Indirect band gap
0.0322
eV
Direct band gap
0.0757
eV
DOS at Fermi level
6.1226
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_6905_spg12

Decomposition

Bi2Rh2O7 Bi2O3 Rh

Computed at

2023-07-05 06:57:33.632451

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: agm005781663).

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 agm005781663
data_agm005781663
_cell_length_a     3.26799
_cell_length_b     7.28255
_cell_length_c     6.32159
_cell_angle_alpha  88.61555
_cell_angle_beta   90.00000
_cell_angle_gamma  102.96590
_cell_volume       146.56843
_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
  Bi1 Bi 0.13762 0.27524 0.91850 1.00000
  Bi2 Bi 0.86238 0.72476 0.08150 1.00000
  Rh1 Rh 0.42666 0.85333 0.61205 1.00000
  Rh2 Rh 0.57334 0.14667 0.38795 1.00000
  O1 O 0.97017 0.94033 0.78893 1.00000
  O2 O 0.02983 0.05967 0.21107 1.00000
  O3 O 0.69023 0.38047 0.12754 1.00000
  O4 O 0.30977 0.61953 0.87246 1.00000
  O5 O 0.87544 0.75087 0.46658 1.00000
  O6 O 0.12456 0.24913 0.53342 1.00000
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