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BiTeS3

Alexandria ALEX

Alex-ID: agm005758725 · Space group: P2_1/c (#14)

Basic Information

Formula
BiTeS3
Alex-ID
agm005758725
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
597.49
ų
Cell a
7.6859
Å
Cell b
8.9743
Å
Cell c
9.9470
Å
α angle
90.00
°
β angle
119.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BiTeS3
Bi
4.00 · 20.0%
Te
4.00 · 20.0%
S
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1077
eV/atom
Formation energy
-0.4373
eV/atom
Corrected total energy
-86.3664
eV
Raw total energy
-78.4049
eV

Electronic Structure

Indirect band gap
0.1029
eV
Direct band gap
0.1029
eV
DOS at Fermi level
4.8024
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_8819_spg14

Decomposition

TeS2 Bi2S3 Te

Computed at

2023-07-06 00:40:52.978192

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: agm005758725).

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 agm005758725
data_agm005758725
_cell_length_a     7.68586
_cell_length_b     8.97431
_cell_length_c     9.94701
_cell_angle_alpha  90.00000
_cell_angle_beta   119.44274
_cell_angle_gamma  90.00000
_cell_volume       597.48663
_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 0.10293 0.35626 0.17872 1.00000
  Bi2 Bi 0.39707 0.85626 0.32128 1.00000
  Bi3 Bi 0.89707 0.64374 0.82128 1.00000
  Bi4 Bi 0.60293 0.14374 0.67872 1.00000
  Te1 Te 0.49835 0.29553 0.05086 1.00000
  Te2 Te 0.00165 0.79553 0.44914 1.00000
  Te3 Te 0.50165 0.70447 0.94914 1.00000
  Te4 Te 0.99835 0.20447 0.55086 1.00000
  S1 S 0.73131 0.35057 0.55449 1.00000
  S2 S 0.76869 0.85057 0.94551 1.00000
  S3 S 0.26869 0.64943 0.44551 1.00000
  S4 S 0.23131 0.14943 0.05449 1.00000
  S5 S 0.20857 0.84160 0.78884 1.00000
  S6 S 0.29143 0.34160 0.71116 1.00000
  S7 S 0.79143 0.15840 0.21116 1.00000
  S8 S 0.70857 0.65840 0.28884 1.00000
  S9 S 0.26887 0.08401 0.43313 1.00000
  S10 S 0.23113 0.58401 0.06687 1.00000
  S11 S 0.73113 0.91599 0.56687 1.00000
  S12 S 0.76887 0.41599 0.93313 1.00000
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