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InS8

Alexandria ALEX

Alex-ID: agm010127170 · Space group: I4/m (#87)

Basic Information

Formula
InS8
Alex-ID
agm010127170
Elements
2
Sites
9
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
322.81
ų
Cell a
7.5175
Å
Cell b
7.5175
Å
Cell c
7.5175
Å
α angle
105.87
°
β angle
105.87
°
γ angle
116.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InS8
In
1.00 · 11.1%
S
8.00 · 88.9%

Energy & Stability

Energy above hull
0.2454
eV/atom
Formation energy
-0.4047
eV/atom
Corrected total energy
-39.4312
eV
Raw total energy
-34.1235
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1348
Total magnetisation
1.0904
μB

Additional Information

Prototype ID

AB8_69_spg139

Decomposition

InS12 In2S3

Computed at

2024-03-18 15:33:09

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: agm010127170).

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 agm010127170
data_agm010127170
_cell_length_a     7.51754
_cell_length_b     7.51754
_cell_length_c     7.51754
_cell_angle_alpha  105.86518
_cell_angle_beta   105.86518
_cell_angle_gamma  116.95244
_cell_volume       322.80983
_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
  S1 S 0.25593 0.11103 0.36696 1.00000
  S2 S 0.74407 0.88897 0.63304 1.00000
  S3 S 0.93793 0.59753 0.53546 1.00000
  S4 S 0.88897 0.25593 0.14490 1.00000
  S5 S 0.40247 0.93793 0.34040 1.00000
  S6 S 0.11103 0.74407 0.85510 1.00000
  S7 S 0.06207 0.40247 0.46454 1.00000
  S8 S 0.59753 0.06207 0.65960 1.00000
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