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Cs8BiH2Au

Alexandria ALEX

Alex-ID: agm004916629 · Space group: P-3m1 (#164)

Basic Information

Formula
Cs8BiH2Au
Alex-ID
agm004916629
Elements
4
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
823.65
ų
Cell a
9.3876
Å
Cell b
9.3876
Å
Cell c
10.7919
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs8BiH2Au
Cs
8.00 · 66.7%
Bi
1.00 · 8.3%
H
2.00 · 16.7%
Au
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0946
eV/atom
Formation energy
-0.1590
eV/atom
Corrected total energy
-22.3975
eV
Raw total energy
-22.3975
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0315
eV
DOS at Fermi level
6.1501
Total magnetisation
1.0549
μB

Additional Information

Prototype ID

ABC2D8_183_spg164

Decomposition

Cs5BiAu2 CsH Cs3Bi Cs

Computed at

2023-01-08 20:03:33.331362

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: agm004916629).

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 agm004916629
data_agm004916629
_cell_length_a     9.38765
_cell_length_b     9.38765
_cell_length_c     10.79189
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       823.64767
_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
  Cs1 Cs 0.83689 0.16311 0.22610 1.00000
  Cs2 Cs 0.83689 0.67379 0.22610 1.00000
  Cs3 Cs 0.32621 0.16311 0.22610 1.00000
  Cs4 Cs 0.67379 0.83689 0.77390 1.00000
  Cs5 Cs 0.33333 0.66667 0.42273 1.00000
  Cs6 Cs 0.66667 0.33333 0.57727 1.00000
  Cs7 Cs 0.16311 0.83689 0.77390 1.00000
  Cs8 Cs 0.16311 0.32621 0.77390 1.00000
  Bi1 Bi 0.00000 0.00000 0.50000 1.00000
  H1 H 0.66667 0.33333 0.31612 1.00000
  H2 H 0.33333 0.66667 0.68388 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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