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HEAS Data Platform · Materials Science Database

In4SnS4

Alexandria ALEX

Alex-ID: agm005222787 · Space group: Pa-3 (#205)

Alexandria Database API

Basic Information

Formula
In4SnS4
Alex-ID
agm005222787
Elements
3
Sites
72
Space group
Pa-3 (#205)
Crystal system
cubic
Volume
2,025.76
ų
Cell a
12.6531
Å
Cell b
12.6531
Å
Cell c
12.6531
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In4SnS4
In
32.00 · 44.4%
Sn
8.00 · 11.1%
S
32.00 · 44.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7644
eV/atom
Corrected total energy
-307.7638
eV
Raw total energy
-286.5331
eV

Electronic Structure

Indirect band gap
1.2009
eV
Direct band gap
1.2009
eV
DOS at Fermi level
-0.0136
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_39_spg205

Decomposition

In4SnS4

Computed at

2023-01-19 14:04:04.172726

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: agm005222787).

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 agm005222787
data_agm005222787
_cell_length_a     12.65307
_cell_length_b     12.65307
_cell_length_c     12.65307
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       2025.75709
_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 0.77031 0.02882 0.43153 1.00000
  In2 In 0.52882 0.43153 0.72969 1.00000
  In3 In 0.22969 0.97118 0.56847 1.00000
  In4 In 0.22829 0.72829 0.77171 1.00000
  In5 In 0.56847 0.27031 0.47118 1.00000
  In6 In 0.77031 0.47118 0.93153 1.00000
  In7 In 0.22829 0.77171 0.27171 1.00000
  In8 In 0.43153 0.77031 0.02882 1.00000
  In9 In 0.93153 0.77031 0.47118 1.00000
  In10 In 0.47118 0.56847 0.27031 1.00000
  In11 In 0.27031 0.02882 0.06847 1.00000
  In12 In 0.93153 0.72969 0.97118 1.00000
  In13 In 0.77171 0.27171 0.22829 1.00000
  In14 In 0.02882 0.43153 0.77031 1.00000
  In15 In 0.56847 0.22969 0.97118 1.00000
  In16 In 0.27031 0.47118 0.56847 1.00000
  In17 In 0.72969 0.52882 0.43153 1.00000
  In18 In 0.72829 0.72829 0.72829 1.00000
  In19 In 0.22969 0.52882 0.06847 1.00000
  In20 In 0.02882 0.06847 0.27031 1.00000
  In21 In 0.52882 0.06847 0.22969 1.00000
  In22 In 0.97118 0.93153 0.72969 1.00000
  In23 In 0.27171 0.22829 0.77171 1.00000
  In24 In 0.43153 0.72969 0.52882 1.00000
  In25 In 0.72829 0.77171 0.22829 1.00000
  In26 In 0.47118 0.93153 0.77031 1.00000
  In27 In 0.72969 0.97118 0.93153 1.00000
  In28 In 0.77171 0.22829 0.72829 1.00000
  In29 In 0.06847 0.22969 0.52882 1.00000
  In30 In 0.97118 0.56847 0.22969 1.00000
  In31 In 0.06847 0.27031 0.02882 1.00000
  In32 In 0.27171 0.27171 0.27171 1.00000
  Sn1 Sn 0.59968 0.90032 0.09968 1.00000
  Sn2 Sn 0.59968 0.59968 0.59968 1.00000
  Sn3 Sn 0.40032 0.09968 0.90032 1.00000
  Sn4 Sn 0.90032 0.09968 0.59968 1.00000
  Sn5 Sn 0.90032 0.40032 0.09968 1.00000
  Sn6 Sn 0.09968 0.90032 0.40032 1.00000
  Sn7 Sn 0.09968 0.59968 0.90032 1.00000
  Sn8 Sn 0.40032 0.40032 0.40032 1.00000
  S1 S 0.07657 0.25602 0.32745 1.00000
  S2 S 0.42343 0.75602 0.32745 1.00000
  S3 S 0.75602 0.17255 0.92343 1.00000
  S4 S 0.25602 0.32745 0.07657 1.00000
  S5 S 0.92343 0.75602 0.17255 1.00000
  S6 S 0.57650 0.42350 0.92350 1.00000
  S7 S 0.74398 0.82745 0.42343 1.00000
  S8 S 0.92343 0.74398 0.67255 1.00000
  S9 S 0.67255 0.92343 0.74398 1.00000
  S10 S 0.42343 0.74398 0.82745 1.00000
  S11 S 0.17255 0.92343 0.75602 1.00000
  S12 S 0.57657 0.25602 0.17255 1.00000
  S13 S 0.07657 0.24398 0.82745 1.00000
  S14 S 0.75602 0.32745 0.42343 1.00000
  S15 S 0.82745 0.07657 0.24398 1.00000
  S16 S 0.07650 0.42350 0.57650 1.00000
  S17 S 0.17255 0.57657 0.25602 1.00000
  S18 S 0.82745 0.42343 0.74398 1.00000
  S19 S 0.57650 0.07650 0.42350 1.00000
  S20 S 0.07650 0.07650 0.07650 1.00000
  S21 S 0.25602 0.17255 0.57657 1.00000
  S22 S 0.67255 0.57657 0.24398 1.00000
  S23 S 0.42350 0.57650 0.07650 1.00000
  S24 S 0.24398 0.67255 0.57657 1.00000
  S25 S 0.74398 0.67255 0.92343 1.00000
  S26 S 0.32745 0.42343 0.75602 1.00000
  S27 S 0.32745 0.07657 0.25602 1.00000
  S28 S 0.24398 0.82745 0.07657 1.00000
  S29 S 0.42350 0.92350 0.57650 1.00000
  S30 S 0.92350 0.92350 0.92350 1.00000
  S31 S 0.57657 0.24398 0.67255 1.00000
  S32 S 0.92350 0.57650 0.42350 1.00000
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