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BiH6Ru

Alexandria ALEX

Alex-ID: agm079304367 · Space group: Cm (#8)

Basic Information

Formula
BiH6Ru
Alex-ID
agm079304367
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
81.72
ų
Cell a
4.5141
Å
Cell b
5.0950
Å
Cell c
5.2171
Å
α angle
59.17
°
β angle
54.69
°
γ angle
62.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BiH6Ru
Bi
1.00 · 12.5%
H
6.00 · 75.0%
Ru
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1275
eV/atom
Formation energy
0.0873
eV/atom
Corrected total energy
-31.8970
eV
Raw total energy
-31.8970
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9643
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_256_spg12

Decomposition

BiH9 BiH2 Ru

Computed at

2025-06-26 18:18:02

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: agm079304367).

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 agm079304367
data_agm079304367
_cell_length_a     4.51408
_cell_length_b     5.09499
_cell_length_c     5.21713
_cell_angle_alpha  59.17367
_cell_angle_beta   54.68999
_cell_angle_gamma  62.53220
_cell_volume       81.71700
_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 0.18704 0.25229 0.09286 1.00000
  H1 H 0.46455 0.90066 0.54374 1.00000
  H2 H 0.00670 0.79856 0.19294 1.00000
  H3 H 0.46374 0.89374 0.72118 1.00000
  H4 H 0.01161 0.79634 0.62517 1.00000
  H5 H 0.96348 0.34956 0.65776 1.00000
  H6 H 0.65106 0.79386 0.08769 1.00000
  Ru1 Ru 0.00181 0.96498 0.82866 1.00000
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