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In3Ga3SnS8

Alexandria ALEX

Alex-ID: agm011661370 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
In3Ga3SnS8
Alex-ID
agm011661370
Elements
4
Sites
15
Space group
C2 (#5)
Crystal system
monoclinic
Volume
397.67
ų
Cell a
6.4621
Å
Cell b
6.4621
Å
Cell c
10.0349
Å
α angle
79.83
°
β angle
79.83
°
γ angle
76.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In3Ga3SnS8
In
3.00 · 20.0%
Ga
3.00 · 20.0%
Sn
1.00 · 6.7%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1092
eV/atom
Formation energy
-0.8257
eV/atom
Corrected total energy
-66.8043
eV
Raw total energy
-61.4966
eV

Electronic Structure

Indirect band gap
1.1189
eV
Direct band gap
1.3428
eV
DOS at Fermi level
-0.0037
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_84_spg5

Decomposition

InS Ga4SnS7 In4SnS4 GaS

Computed at

2024-04-24 11:44:17.601641

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: agm011661370).

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 agm011661370
data_agm011661370
_cell_length_a     6.46206
_cell_length_b     6.46206
_cell_length_c     10.03488
_cell_angle_alpha  79.83043
_cell_angle_beta   79.83043
_cell_angle_gamma  76.92723
_cell_volume       397.66564
_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
  In1 In 0.68073 0.31927 0.50000 1.00000
  In2 In 0.32677 0.15186 0.74332 1.00000
  In3 In 0.84814 0.67323 0.25668 1.00000
  Ga1 Ga 0.18364 0.11313 0.22598 1.00000
  Ga2 Ga 0.88687 0.81636 0.77402 1.00000
  Ga3 Ga 0.14726 0.85274 0.50000 1.00000
  Sn1 Sn 0.67210 0.32790 0.00000 1.00000
  S1 S 0.78246 0.83711 0.56316 1.00000
  S2 S 0.29022 0.31797 0.02807 1.00000
  S3 S 0.24830 0.70352 0.71045 1.00000
  S4 S 0.80934 0.14227 0.20891 1.00000
  S5 S 0.16289 0.21754 0.43684 1.00000
  S6 S 0.68203 0.70978 0.97193 1.00000
  S7 S 0.85773 0.19065 0.79109 1.00000
  S8 S 0.29648 0.75170 0.28955 1.00000
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