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Bi3As2S

Alexandria ALEX

Alex-ID: agm033449878 · Space group: Immm (#71)

Basic Information

Formula
Bi3As2S
Alex-ID
agm033449878
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
162.11
ų
Cell a
7.5248
Å
Cell b
7.5248
Å
Cell c
7.5248
Å
α angle
148.42
°
β angle
132.94
°
γ angle
57.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi3As2S
Bi
3.00 · 50.0%
As
2.00 · 33.3%
S
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0602
eV/atom
Formation energy
-0.1510
eV/atom
Corrected total energy
-25.9752
eV
Raw total energy
-25.3118
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5688
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1990_spg44

Decomposition

Bi2S3 Bi As

Computed at

2025-04-14 09:02:44

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: agm033449878).

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 agm033449878
data_agm033449878
_cell_length_a     7.52482
_cell_length_b     7.52482
_cell_length_c     7.52482
_cell_angle_alpha  148.42023
_cell_angle_beta   132.93771
_cell_angle_gamma  57.78385
_cell_volume       162.10924
_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 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.66954 0.66954 0.00000 1.00000
  Bi3 Bi 0.33046 0.33046 0.00000 1.00000
  As1 As 0.16821 0.66821 0.50000 1.00000
  As2 As 0.83179 0.33179 0.50000 1.00000
  S1 S 0.50000 0.00000 0.50000 1.00000
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