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BiH3Rh2

Alexandria ALEX

Alex-ID: agm005808095 · Space group: P-1 (#2)

Basic Information

Formula
BiH3Rh2
Alex-ID
agm005808095
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
142.86
ų
Cell a
5.7977
Å
Cell b
7.4950
Å
Cell c
5.2365
Å
α angle
132.96
°
β angle
119.89
°
γ angle
64.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BiH3Rh2
Bi
2.00 · 16.7%
H
6.00 · 50.0%
Rh
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0259
eV/atom
Formation energy
-0.1002
eV/atom
Corrected total energy
-57.8083
eV
Raw total energy
-57.8083
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1054
eV
DOS at Fermi level
2.8800
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1862_spg12

Decomposition

Bi2Rh BiHRh3 H8Rh3

Computed at

2023-07-10 00:35:59.117890

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: agm005808095).

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 agm005808095
data_agm005808095
_cell_length_a     5.79765
_cell_length_b     7.49501
_cell_length_c     5.23646
_cell_angle_alpha  132.96152
_cell_angle_beta   119.88995
_cell_angle_gamma  64.46453
_cell_volume       142.86115
_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 0.79034 0.78503 0.83385 1.00000
  Bi2 Bi 0.20966 0.21497 0.16615 1.00000
  H1 H 0.42054 0.70131 0.06236 1.00000
  H2 H 0.94671 0.77504 0.44225 1.00000
  H3 H 0.72231 0.24864 0.60427 1.00000
  H4 H 0.27769 0.75136 0.39573 1.00000
  H5 H 0.05329 0.22496 0.55775 1.00000
  H6 H 0.57946 0.29869 0.93764 1.00000
  Rh1 Rh 0.27467 0.70882 0.66888 1.00000
  Rh2 Rh 0.72533 0.29118 0.33112 1.00000
  Rh3 Rh 0.75754 0.52938 0.07283 1.00000
  Rh4 Rh 0.24246 0.47062 0.92717 1.00000
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