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Bi4As2S3

Alexandria ALEX

Alex-ID: agm005693520 · Space group: P-3m1 (#164)

Basic Information

Formula
Bi4As2S3
Alex-ID
agm005693520
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
261.28
ų
Cell a
4.1469
Å
Cell b
4.1469
Å
Cell c
17.5439
Å
α angle
90.06
°
β angle
89.94
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi4As2S3
Bi
4.00 · 44.4%
As
2.00 · 22.2%
S
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0360
eV/atom
Formation energy
-0.3863
eV/atom
Corrected total energy
-40.6816
eV
Raw total energy
-38.6912
eV

Electronic Structure

Indirect band gap
0.7521
eV
Direct band gap
0.8886
eV
DOS at Fermi level
-0.3492
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_352_spg164

Decomposition

Bi2S3 Bi As

Computed at

2023-06-29 00:56:34.172525

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: agm005693520).

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 agm005693520
data_agm005693520
_cell_length_a     4.14688
_cell_length_b     4.14688
_cell_length_c     17.54390
_cell_angle_alpha  90.05918
_cell_angle_beta   89.94082
_cell_angle_gamma  119.99994
_cell_volume       261.27573
_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 0.33361 0.66639 0.89509 1.00000
  Bi2 Bi 0.99912 0.00088 0.31266 1.00000
  Bi3 Bi 0.00088 0.99912 0.68734 1.00000
  Bi4 Bi 0.66639 0.33361 0.10491 1.00000
  As1 As 0.66722 0.33278 0.80241 1.00000
  As2 As 0.33278 0.66722 0.19759 1.00000
  S1 S 0.66556 0.33444 0.39067 1.00000
  S2 S 0.00000 0.00000 0.00000 1.00000
  S3 S 0.33444 0.66556 0.60933 1.00000
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