Navigation

HEAS Data Platform · Materials Science Database

In2Te5S12

Alexandria ALEX

Alex-ID: agm005648705 · Space group: P-1 (#2)

Basic Information

Formula
In2Te5S12
Alex-ID
agm005648705
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
662.41
ų
Cell a
6.2151
Å
Cell b
16.4098
Å
Cell c
22.0004
Å
α angle
21.71
°
β angle
115.92
°
γ angle
104.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2Te5S12
In
2.00 · 10.5%
Te
5.00 · 26.3%
S
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1324
eV/atom
Formation energy
-0.3744
eV/atom
Corrected total energy
-77.8899
eV
Raw total energy
-69.9283
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1000
eV
DOS at Fermi level
1.8977
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_503_spg2

Decomposition

TeS2 In2S3 Te

Computed at

2023-06-27 00:34:32.646805

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: agm005648705).

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 agm005648705
data_agm005648705
_cell_length_a     6.21512
_cell_length_b     16.40978
_cell_length_c     22.00043
_cell_angle_alpha  21.70523
_cell_angle_beta   115.92431
_cell_angle_gamma  104.65259
_cell_volume       662.41221
_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 0.76701 0.02499 0.98584 1.00000
  In2 In 0.23299 0.97501 0.01416 1.00000
  Te1 Te 0.66773 0.66771 0.42629 1.00000
  Te2 Te 0.70550 0.14322 0.29816 1.00000
  Te3 Te 0.00000 0.50000 0.00000 1.00000
  Te4 Te 0.29450 0.85678 0.70184 1.00000
  Te5 Te 0.33227 0.33229 0.57371 1.00000
  S1 S 0.76798 0.13979 0.63596 1.00000
  S2 S 0.62128 0.53633 0.61728 1.00000
  S3 S 0.00550 0.78059 0.44575 1.00000
  S4 S 0.46993 0.50179 0.08028 1.00000
  S5 S 0.13305 0.12678 0.35781 1.00000
  S6 S 0.37155 0.00391 0.90362 1.00000
  S7 S 0.62845 0.99609 0.09638 1.00000
  S8 S 0.53007 0.49821 0.91972 1.00000
  S9 S 0.86695 0.87322 0.64219 1.00000
  S10 S 0.37872 0.46367 0.38272 1.00000
  S11 S 0.99450 0.21941 0.55425 1.00000
  S12 S 0.23202 0.86021 0.36404 1.00000
Get direct link