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Bi(H2Rh)3

Alexandria ALEX

Alex-ID: agm007335864 · Space group: Cm (#8)

Basic Information

Formula
Bi(H2Rh)3
Alex-ID
agm007335864
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
106.93
ų
Cell a
4.4708
Å
Cell b
5.0750
Å
Cell c
5.2490
Å
α angle
90.03
°
β angle
90.08
°
γ angle
63.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi(H2Rh)3
Bi
1.00 · 10.0%
H
6.00 · 60.0%
Rh
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0697
eV/atom
Formation energy
-0.0458
eV/atom
Corrected total energy
-45.8321
eV
Raw total energy
-45.8321
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0936
eV
DOS at Fermi level
2.9021
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_143_spg2

Decomposition

Bi2Rh BiHRh3 H8Rh3

Computed at

2024-05-14 01:22:42.664660

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: agm007335864).

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 agm007335864
data_agm007335864
_cell_length_a     4.47077
_cell_length_b     5.07500
_cell_length_c     5.24900
_cell_angle_alpha  90.03347
_cell_angle_beta   90.08027
_cell_angle_gamma  63.87926
_cell_volume       106.93191
_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 0.58178 0.00010 0.44635 1.00000
  H1 H 0.30389 1.00000 0.00517 1.00000
  H2 H 0.83410 0.99986 0.99397 1.00000
  H3 H 0.37394 0.62495 0.78134 1.00000
  H4 H 0.07836 0.52716 0.15901 1.00000
  H5 H 0.60523 0.47312 0.15916 1.00000
  H6 H 0.99909 0.37492 0.78181 1.00000
  Rh1 Rh 0.41663 0.31145 0.96901 1.00000
  Rh2 Rh 0.72804 0.68857 0.96915 1.00000
  Rh3 Rh 0.07894 0.99986 0.73501 1.00000
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