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Bi2(H3Os)3

Alexandria ALEX

Alex-ID: agm006203340 · Space group: P-1 (#2)

Basic Information

Formula
Bi2(H3Os)3
Alex-ID
agm006203340
Elements
3
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
150.12
ų
Cell a
6.9960
Å
Cell b
4.4283
Å
Cell c
5.5804
Å
α angle
103.34
°
β angle
101.40
°
γ angle
110.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi2(H3Os)3
Bi
2.00 · 14.3%
Os
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.3175
eV/atom
Formation energy
0.2819
eV/atom
Corrected total energy
-66.6628
eV
Raw total energy
-66.6628
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2327
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_603_spg2

Decomposition

BiH9 BiH2 Os

Computed at

2024-02-02 06:27:33

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: agm006203340).

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 agm006203340
data_agm006203340
_cell_length_a     6.99601
_cell_length_b     4.42834
_cell_length_c     5.58041
_cell_angle_alpha  103.33606
_cell_angle_beta   101.40058
_cell_angle_gamma  110.43309
_cell_volume       150.12251
_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 0.30497 0.55892 0.45216 1.00000
  Bi2 Bi 0.69503 0.44108 0.54784 1.00000
  Os1 Os 0.28006 0.63987 0.95788 1.00000
  Os2 Os 0.00000 0.00000 0.00000 1.00000
  Os3 Os 0.71994 0.36013 0.04212 1.00000
  H1 H 0.89952 0.78708 0.21753 1.00000
  H2 H 0.87918 0.20434 0.21450 1.00000
  H3 H 0.50000 0.00000 0.00000 1.00000
  H4 H 0.12082 0.79566 0.78550 1.00000
  H5 H 0.76013 0.03533 0.83682 1.00000
  H6 H 0.23987 0.96467 0.16318 1.00000
  H7 H 0.10048 0.21292 0.78247 1.00000
  H8 H 0.00000 0.50000 0.00000 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
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