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InSbS2

Alexandria ALEX

Alex-ID: agm002181724 · Space group: P-1 (#2)

Basic Information

Formula
InSbS2
Alex-ID
agm002181724
Elements
3
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
430.62
ų
Cell a
6.1639
Å
Cell b
6.3310
Å
Cell c
11.7080
Å
α angle
102.00
°
β angle
92.12
°
γ angle
104.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InSbS2
Sb
4.00 · 25.0%
S
8.00 · 50.0%
In
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1283
eV/atom
Formation energy
-0.5939
eV/atom
Corrected total energy
-70.0908
eV
Raw total energy
-64.7831
eV

Electronic Structure

Indirect band gap
0.7543
eV
Direct band gap
0.9663
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_895_spg2

Decomposition

InSbS3 In2S3 Sb

Computed at

2018-05-02 19:05:42

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: agm002181724).

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 agm002181724
data_agm002181724
_cell_length_a     6.16390
_cell_length_b     6.33101
_cell_length_c     11.70802
_cell_angle_alpha  101.99741
_cell_angle_beta   92.12291
_cell_angle_gamma  104.56258
_cell_volume       430.62387
_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 0.60306 0.22277 0.14445 1.00000
  Sb2 Sb 0.01107 0.20539 0.39789 1.00000
  Sb3 Sb 0.39694 0.77723 0.85555 1.00000
  Sb4 Sb 0.98893 0.79461 0.60211 1.00000
  S1 S 0.01798 0.19944 0.63776 1.00000
  S2 S 0.98202 0.80056 0.36224 1.00000
  S3 S 0.39353 0.80518 0.61678 1.00000
  S4 S 0.60647 0.19482 0.38322 1.00000
  S5 S 0.00098 0.81159 0.84081 1.00000
  S6 S 0.40811 0.81136 0.09039 1.00000
  S7 S 0.59189 0.18864 0.90961 1.00000
  S8 S 0.99902 0.18841 0.15919 1.00000
  In1 In 0.92094 0.71822 0.09264 1.00000
  In2 In 0.07906 0.28178 0.90736 1.00000
  In3 In 0.43750 0.70268 0.34564 1.00000
  In4 In 0.56250 0.29732 0.65436 1.00000
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