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Cs2Bi2Au

Alexandria ALEX

Alex-ID: agm005506591 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Cs2Bi2Au
Alex-ID
agm005506591
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
394.02
ų
Cell a
7.7827
Å
Cell b
7.7827
Å
Cell c
6.5052
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Bi2Au
Cs
4.00 · 40.0%
Bi
4.00 · 40.0%
Au
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1444
eV/atom
Formation energy
-0.2491
eV/atom
Corrected total energy
-27.9949
eV
Raw total energy
-27.9949
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5139
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C2_35_spg127

Decomposition

Cs2BiAu CsBi2 CsBiAu

Computed at

2023-03-20 05:16:09.883598

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: agm005506591).

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 agm005506591
data_agm005506591
_cell_length_a     7.78272
_cell_length_b     7.78272
_cell_length_c     6.50521
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       394.02494
_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 0.66967 0.16967 0.50000 1.00000
  Cs2 Cs 0.83033 0.66967 0.50000 1.00000
  Cs3 Cs 0.33033 0.83033 0.50000 1.00000
  Cs4 Cs 0.16967 0.33033 0.50000 1.00000
  Bi1 Bi 0.85413 0.35413 0.00000 1.00000
  Bi2 Bi 0.64587 0.85413 0.00000 1.00000
  Bi3 Bi 0.14587 0.64587 0.00000 1.00000
  Bi4 Bi 0.35413 0.14587 0.00000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.50000 0.50000 0.00000 1.00000
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