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BiH12Os7

Alexandria ALEX

Alex-ID: agm006624082 · Space group: R-3 (#148)

Basic Information

Formula
BiH12Os7
Alex-ID
agm006624082
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
176.12
ų
Cell a
5.6399
Å
Cell b
5.6399
Å
Cell c
5.6399
Å
α angle
83.44
°
β angle
83.44
°
γ angle
83.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BiH12Os7
Bi
1.00 · 5.0%
H
12.00 · 60.0%
Os
7.00 · 35.0%

Energy & Stability

Energy above hull
0.5081
eV/atom
Formation energy
0.4847
eV/atom
Corrected total energy
-111.6714
eV
Raw total energy
-111.6714
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.8459
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_50_spg148

Decomposition

BiH9 H2 Os

Computed at

2024-10-14 12:04:17.487850

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: agm006624082).

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 agm006624082
data_agm006624082
_cell_length_a     5.63992
_cell_length_b     5.63992
_cell_length_c     5.63992
_cell_angle_alpha  83.43913
_cell_angle_beta   83.43913
_cell_angle_gamma  83.43913
_cell_volume       176.12269
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.80074 0.11780 0.47365 1.00000
  H2 H 0.52635 0.19926 0.88220 1.00000
  H3 H 0.37221 0.59332 0.78736 1.00000
  H4 H 0.21264 0.62779 0.40668 1.00000
  H5 H 0.88220 0.52635 0.19926 1.00000
  H6 H 0.40668 0.21264 0.62779 1.00000
  H7 H 0.59332 0.78736 0.37221 1.00000
  H8 H 0.11780 0.47365 0.80074 1.00000
  H9 H 0.78736 0.37221 0.59332 1.00000
  H10 H 0.62779 0.40668 0.21264 1.00000
  H11 H 0.47365 0.80074 0.11780 1.00000
  H12 H 0.19926 0.88220 0.52635 1.00000
  Os1 Os 0.13658 0.17879 0.50492 1.00000
  Os2 Os 0.49508 0.86342 0.82121 1.00000
  Os3 Os 0.82121 0.49508 0.86342 1.00000
  Os4 Os 0.50000 0.50000 0.50000 1.00000
  Os5 Os 0.17879 0.50492 0.13658 1.00000
  Os6 Os 0.50492 0.13658 0.17879 1.00000
  Os7 Os 0.86342 0.82121 0.49508 1.00000
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