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In2SeS6

Alexandria ALEX

Alex-ID: agm005673643 · Space group: P-1 (#2)

Basic Information

Formula
In2SeS6
Alex-ID
agm005673643
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
257.62
ų
Cell a
4.1784
Å
Cell b
9.1022
Å
Cell c
16.1450
Å
α angle
140.11
°
β angle
136.07
°
γ angle
66.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2SeS6
In
2.00 · 22.2%
Se
1.00 · 11.1%
S
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1793
eV/atom
Formation energy
-0.5533
eV/atom
Corrected total energy
-38.7743
eV
Raw total energy
-34.7935
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2139
eV
DOS at Fermi level
1.0265
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_3292_spg2

Decomposition

In2S3 SeS7 Se

Computed at

2023-07-09 20:24:17.303097

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: agm005673643).

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 agm005673643
data_agm005673643
_cell_length_a     4.17843
_cell_length_b     9.10219
_cell_length_c     16.14504
_cell_angle_alpha  140.10767
_cell_angle_beta   136.06870
_cell_angle_gamma  66.15244
_cell_volume       257.61644
_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 0.57950 0.17302 0.75630 1.00000
  In2 In 0.42050 0.82698 0.24370 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  S1 S 0.09143 0.92204 0.79219 1.00000
  S2 S 0.90857 0.07796 0.20781 1.00000
  S3 S 0.65764 0.86259 0.46490 1.00000
  S4 S 0.36188 0.38076 0.37098 1.00000
  S5 S 0.34236 0.13741 0.53510 1.00000
  S6 S 0.63812 0.61924 0.62902 1.00000
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