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InTeS5

Alexandria ALEX

Alex-ID: agm005752089 · Space group: Imma (#74)

Basic Information

Formula
InTeS5
Alex-ID
agm005752089
Elements
3
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
354.27
ų
Cell a
3.6632
Å
Cell b
10.2666
Å
Cell c
10.8806
Å
α angle
118.15
°
β angle
99.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InTeS5
In
2.00 · 14.3%
Te
2.00 · 14.3%
S
10.00 · 71.4%

Energy & Stability

Energy above hull
0.3255
eV/atom
Formation energy
-0.2816
eV/atom
Corrected total energy
-57.0389
eV
Raw total energy
-50.4043
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
6.8402
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_1310_spg74

Decomposition

TeS2 In2S3 InS12

Computed at

2023-07-15 06:52:45.956994

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: agm005752089).

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 agm005752089
data_agm005752089
_cell_length_a     3.66317
_cell_length_b     10.26663
_cell_length_c     10.88059
_cell_angle_alpha  118.15031
_cell_angle_beta   99.61477
_cell_angle_gamma  90.00000
_cell_volume       354.26550
_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 0.00000 0.00000 0.00000 1.00000
  In2 In 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.75000 0.22060 0.50000 1.00000
  Te2 Te 0.25000 0.77940 0.50000 1.00000
  S1 S 0.45012 0.80636 0.89902 1.00000
  S2 S 0.13929 0.94757 0.27840 1.00000
  S3 S 0.95012 0.59266 0.89902 1.00000
  S4 S 0.75000 0.62052 0.50000 1.00000
  S5 S 0.36071 0.16917 0.72160 1.00000
  S6 S 0.63929 0.83083 0.27840 1.00000
  S7 S 0.25000 0.37948 0.50000 1.00000
  S8 S 0.04988 0.40734 0.10098 1.00000
  S9 S 0.86071 0.05243 0.72160 1.00000
  S10 S 0.54988 0.19364 0.10098 1.00000
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