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Cd6Bi8Os

Alexandria ALEX

Alex-ID: agm072147458 · Space group: C2/m (#12)

Basic Information

Formula
Cd6Bi8Os
Alex-ID
agm072147458
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
430.46
ų
Cell a
7.3209
Å
Cell b
8.1135
Å
Cell c
7.3065
Å
α angle
90.95
°
β angle
97.14
°
γ angle
91.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd6Bi8Os
Cd
6.00 · 40.0%
Bi
8.00 · 53.3%
Os
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1459
eV/atom
Formation energy
0.1459
eV/atom
Corrected total energy
-45.6310
eV
Raw total energy
-45.6310
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0472
eV
DOS at Fermi level
5.7947
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_394_spg2

Decomposition

Cd Bi Os

Computed at

2024-10-05 15:01:33.228288

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: agm072147458).

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 agm072147458
data_agm072147458
_cell_length_a     7.32094
_cell_length_b     8.11346
_cell_length_c     7.30649
_cell_angle_alpha  90.94563
_cell_angle_beta   97.13537
_cell_angle_gamma  91.19503
_cell_volume       430.45726
_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
  Cd1 Cd 0.70670 0.65414 0.95300 1.00000
  Cd2 Cd 0.98448 0.85631 0.22896 1.00000
  Cd3 Cd 0.11486 0.58799 0.95633 1.00000
  Cd4 Cd 0.38733 0.85853 0.82716 1.00000
  Cd5 Cd 0.11466 0.65443 0.54708 1.00000
  Cd6 Cd 0.97847 0.91894 0.81760 1.00000
  Bi1 Bi 0.87148 0.41961 0.27782 1.00000
  Bi2 Bi 0.22469 0.09182 0.49978 1.00000
  Bi3 Bi 0.44522 0.58108 0.28255 1.00000
  Bi4 Bi 0.84686 0.27895 0.68973 1.00000
  Bi5 Bi 0.66180 0.09005 0.06761 1.00000
  Bi6 Bi 0.64892 0.92866 0.49338 1.00000
  Bi7 Bi 0.25034 0.22975 0.08687 1.00000
  Bi8 Bi 0.43642 0.42088 0.71043 1.00000
  Os1 Os 0.54825 0.25534 0.38884 1.00000
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