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Bi(SbS2)2

Alexandria ALEX

Alex-ID: agm005994568 · Space group: I4_1/amd (#141)

Basic Information

Formula
Bi(SbS2)2
Alex-ID
agm005994568
Elements
3
Sites
14
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
360.60
ų
Cell a
9.2109
Å
Cell b
7.7719
Å
Cell c
7.7661
Å
α angle
69.49
°
β angle
53.63
°
γ angle
53.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi(SbS2)2
Bi
2.00 · 14.3%
Sb
4.00 · 28.6%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1631
eV/atom
Formation energy
-0.4973
eV/atom
Corrected total energy
-64.2331
eV
Raw total energy
-58.9254
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.0482
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C4_139_spg141

Decomposition

Sb2S3 Bi2S3 Sb

Computed at

2023-10-16 06:43:08

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: agm005994568).

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 agm005994568
data_agm005994568
_cell_length_a     9.21094
_cell_length_b     7.77189
_cell_length_c     7.76613
_cell_angle_alpha  69.49340
_cell_angle_beta   53.63185
_cell_angle_gamma  53.65908
_cell_volume       360.59525
_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 0.74897 0.49997 0.50000 1.00000
  Bi2 Bi 0.00116 0.00004 0.00000 1.00000
  Sb1 Sb 0.87499 0.75004 0.74999 1.00000
  Sb2 Sb 0.37504 0.24994 0.25001 1.00000
  Sb3 Sb 0.37503 0.74995 0.24997 1.00000
  Sb4 Sb 0.37497 0.25003 0.75002 1.00000
  S1 S 0.61080 0.30806 0.30780 1.00000
  S2 S 0.13922 0.19175 0.19230 1.00000
  S3 S 0.22658 0.69196 0.69221 1.00000
  S4 S 0.08120 0.30828 0.69222 1.00000
  S5 S 0.08173 0.69174 0.30777 1.00000
  S6 S 0.52329 0.80823 0.80766 1.00000
  S7 S 0.66857 0.19193 0.80793 1.00000
  S8 S 0.66845 0.80806 0.19211 1.00000
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