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Bi2AuS3

Alexandria ALEX

Alex-ID: agm003418336 · Space group: C2/m (#12)

Basic Information

Formula
Bi2AuS3
Alex-ID
agm003418336
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
292.31
ų
Cell a
5.6589
Å
Cell b
9.0680
Å
Cell c
6.8876
Å
α angle
112.56
°
β angle
114.26
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi2AuS3
Bi
4.00 · 33.3%
Au
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2082
eV/atom
Formation energy
-0.4253
eV/atom
Corrected total energy
-51.9466
eV
Raw total energy
-47.9659
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
4.3028
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1391_spg71

Decomposition

Bi2S3 Au

Computed at

2022-02-14 22:41:54.937062

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: agm003418336).

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 agm003418336
data_agm003418336
_cell_length_a     5.65889
_cell_length_b     9.06798
_cell_length_c     6.88760
_cell_angle_alpha  112.56221
_cell_angle_beta   114.25528
_cell_angle_gamma  90.00000
_cell_volume       292.31175
_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 0.66572 0.58673 0.33280 1.00000
  Bi2 Bi 0.66708 0.08673 0.33280 1.00000
  Bi3 Bi 0.33292 0.91327 0.66720 1.00000
  Bi4 Bi 0.33428 0.41327 0.66720 1.00000
  Au1 Au 0.00107 0.75000 0.00000 1.00000
  Au2 Au 0.99893 0.25000 1.00000 1.00000
  S1 S 0.49938 0.25000 0.00000 1.00000
  S2 S 0.50062 0.75000 1.00000 1.00000
  S3 S 0.15958 0.01916 0.31863 1.00000
  S4 S 0.84095 0.48084 0.68137 1.00000
  S5 S 0.15905 0.51916 0.31863 1.00000
  S6 S 0.84042 0.98084 0.68137 1.00000
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