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BiAu5S4

Alexandria ALEX

Alex-ID: agm006133802 · Space group: P-1 (#2)

Basic Information

Formula
BiAu5S4
Alex-ID
agm006133802
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
246.13
ų
Cell a
4.4136
Å
Cell b
7.7009
Å
Cell c
7.8022
Å
α angle
109.95
°
β angle
98.03
°
γ angle
91.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BiAu5S4
Bi
1.00 · 10.0%
Au
5.00 · 50.0%
S
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0924
eV/atom
Formation energy
-0.3146
eV/atom
Corrected total energy
-39.9241
eV
Raw total energy
-37.2702
eV

Electronic Structure

Indirect band gap
0.0728
eV
Direct band gap
0.2203
eV
DOS at Fermi level
0.6759
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_610_spg2

Decomposition

Au2S Bi2S3

Computed at

2023-10-18 05:15:01

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: agm006133802).

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 agm006133802
data_agm006133802
_cell_length_a     4.41361
_cell_length_b     7.70087
_cell_length_c     7.80221
_cell_angle_alpha  109.95381
_cell_angle_beta   98.03096
_cell_angle_gamma  91.25902
_cell_volume       246.12998
_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 0.50000 0.00000 0.00000 1.00000
  Au1 Au 0.08819 0.51735 0.25302 1.00000
  Au2 Au 0.27384 0.20784 0.51797 1.00000
  Au3 Au 0.72616 0.79216 0.48203 1.00000
  Au4 Au 0.50000 0.50000 0.00000 1.00000
  Au5 Au 0.91181 0.48265 0.74698 1.00000
  S1 S 0.38388 0.77862 0.22096 1.00000
  S2 S 0.94989 0.79560 0.77117 1.00000
  S3 S 0.61612 0.22138 0.77904 1.00000
  S4 S 0.05011 0.20440 0.22883 1.00000
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