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HEAS Data Platform · Materials Science Database

Bi2HOs6Pb

Alexandria ALEX

Alex-ID: agm007285807 · Space group: Cm (#8)

Basic Information

Formula
Bi2HOs6Pb
Alex-ID
agm007285807
Elements
4
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
186.71
ų
Cell a
2.9111
Å
Cell b
4.7302
Å
Cell c
14.2516
Å
α angle
89.72
°
β angle
90.31
°
γ angle
107.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi2HOs6Pb
Bi
2.00 · 20.0%
H
1.00 · 10.0%
Os
6.00 · 60.0%
Pb
1.00 · 10.0%

Energy & Stability

Energy above hull
0.4588
eV/atom
Formation energy
0.4524
eV/atom
Corrected total energy
-77.5649
eV
Raw total energy
-77.5649
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3485
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_2644_spg8

Decomposition

Bi BiH2 Os Pb

Computed at

2024-05-29 13:05:25.831154

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: agm007285807).

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 agm007285807
data_agm007285807
_cell_length_a     2.91115
_cell_length_b     4.73023
_cell_length_c     14.25165
_cell_angle_alpha  89.72110
_cell_angle_beta   90.31433
_cell_angle_gamma  107.94001
_cell_volume       186.70508
_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 0.56383 0.51119 0.80944 1.00000
  Bi2 Bi 0.55577 0.53298 0.16907 1.00000
  H1 H 0.85067 0.09573 0.70495 1.00000
  Os1 Os 0.23130 0.85940 0.66775 1.00000
  Os2 Os 0.95159 0.30411 0.58860 1.00000
  Os3 Os 0.66904 0.74123 0.51436 1.00000
  Os4 Os 0.40233 0.21327 0.43222 1.00000
  Os5 Os 0.12259 0.65842 0.35504 1.00000
  Os6 Os 0.83960 0.09472 0.28092 1.00000
  Pb1 Pb 0.81328 0.98895 0.97765 1.00000
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