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Bi4HRh2

Alexandria ALEX

Alex-ID: agm006036628 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Bi4HRh2
Alex-ID
agm006036628
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
152.51
ų
Cell a
4.8807
Å
Cell b
4.8807
Å
Cell c
7.9114
Å
α angle
72.03
°
β angle
72.03
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi4HRh2
Bi
4.00 · 57.1%
H
1.00 · 14.3%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1063
eV/atom
Formation energy
-0.0798
eV/atom
Corrected total energy
-34.0247
eV
Raw total energy
-34.0247
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5581
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_153_spg166

Decomposition

BiH9 Bi2Rh H8Rh3

Computed at

2023-07-10 12:54:14.162609

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: agm006036628).

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 agm006036628
data_agm006036628
_cell_length_a     4.88066
_cell_length_b     4.88066
_cell_length_c     7.91144
_cell_angle_alpha  72.03382
_cell_angle_beta   72.03382
_cell_angle_gamma  59.99998
_cell_volume       152.50534
_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 0.37823 0.37823 0.86532 1.00000
  Bi2 Bi 0.21013 0.21013 0.36962 1.00000
  Bi3 Bi 0.78987 0.78987 0.63038 1.00000
  Bi4 Bi 0.62177 0.62177 0.13468 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.07974 0.07974 0.76078 1.00000
  Rh2 Rh 0.92026 0.92026 0.23922 1.00000
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