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InSbS2

Alexandria ALEX

Alex-ID: agm002181725 · Space group: P-1 (#2)

Basic Information

Formula
InSbS2
Alex-ID
agm002181725
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
217.37
ų
Cell a
6.2764
Å
Cell b
6.2138
Å
Cell c
6.8167
Å
α angle
62.36
°
β angle
79.03
°
γ angle
102.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InSbS2
Sb
2.00 · 25.0%
S
4.00 · 50.0%
In
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1332
eV/atom
Formation energy
-0.5891
eV/atom
Corrected total energy
-35.0065
eV
Raw total energy
-32.3526
eV

Electronic Structure

Indirect band gap
0.7683
eV
Direct band gap
0.8440
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_896_spg2

Decomposition

InSbS3 In2S3 Sb

Computed at

2018-06-01 04:41:08

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: agm002181725).

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 agm002181725
data_agm002181725
_cell_length_a     6.27638
_cell_length_b     6.21380
_cell_length_c     6.81672
_cell_angle_alpha  62.35929
_cell_angle_beta   79.03307
_cell_angle_gamma  102.01040
_cell_volume       217.37444
_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
  Sb1 Sb 0.58130 0.51934 0.96039 1.00000
  Sb2 Sb 0.66924 0.22964 0.54569 1.00000
  S1 S 0.90748 0.40778 0.10102 1.00000
  S2 S 0.34306 0.34120 0.40505 1.00000
  S3 S 0.39362 0.09725 0.99993 1.00000
  S4 S 0.85691 0.65175 0.50614 1.00000
  In1 In 0.93156 0.00215 0.01094 1.00000
  In2 In 0.31890 0.74678 0.49525 1.00000
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