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BiH8Ru

Alexandria ALEX

Alex-ID: agm081254841 · Space group: P1 (#1)

Basic Information

Formula
BiH8Ru
Alex-ID
agm081254841
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
118.18
ų
Cell a
5.8715
Å
Cell b
5.9114
Å
Cell c
5.9403
Å
α angle
51.76
°
β angle
51.91
°
γ angle
52.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BiH8Ru
Bi
1.00 · 10.0%
H
8.00 · 80.0%
Ru
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0935
eV/atom
Formation energy
0.0516
eV/atom
Corrected total energy
-38.5583
eV
Raw total energy
-38.5583
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5025
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC8_460_spg1

Decomposition

BiH9 BiH2 Ru

Computed at

2025-05-28 04:21:30

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: agm081254841).

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 agm081254841
data_agm081254841
_cell_length_a     5.87145
_cell_length_b     5.91141
_cell_length_c     5.94031
_cell_angle_alpha  51.75785
_cell_angle_beta   51.90848
_cell_angle_gamma  52.17421
_cell_volume       118.17919
_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 0.91092 0.91149 0.11164 1.00000
  H1 H 0.39088 0.39889 0.14652 1.00000
  H2 H 0.03908 0.02554 0.22928 1.00000
  H3 H 0.38195 0.42946 0.77604 1.00000
  H4 H 0.37480 0.92542 0.57668 1.00000
  H5 H 0.54591 0.45010 0.58833 1.00000
  H6 H 0.60969 0.79887 0.81343 1.00000
  H7 H 0.73490 0.59501 0.90136 1.00000
  H8 H 0.94276 0.39498 0.58714 1.00000
  Ru1 Ru 0.56911 0.57023 0.76956 1.00000
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