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InSeS5

Alexandria ALEX

Alex-ID: agm005752028 · Space group: Imma (#74)

Basic Information

Formula
InSeS5
Alex-ID
agm005752028
Elements
3
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
354.56
ų
Cell a
3.6585
Å
Cell b
9.7922
Å
Cell c
11.1868
Å
α angle
115.96
°
β angle
99.23
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InSeS5
In
2.00 · 14.3%
Se
2.00 · 14.3%
S
10.00 · 71.4%

Energy & Stability

Energy above hull
0.3956
eV/atom
Formation energy
-0.2576
eV/atom
Corrected total energy
-57.4016
eV
Raw total energy
-50.7670
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7192
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_1310_spg74

Decomposition

In2S3 SeS7 Se

Computed at

2023-07-15 07:06:08.520768

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: agm005752028).

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 agm005752028
data_agm005752028
_cell_length_a     3.65848
_cell_length_b     9.79216
_cell_length_c     11.18678
_cell_angle_alpha  115.95509
_cell_angle_beta   99.22972
_cell_angle_gamma  89.99999
_cell_volume       354.55817
_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
  Se1 Se 0.75000 0.22909 0.50000 1.00000
  Se2 Se 0.25000 0.77091 0.50000 1.00000
  S1 S 0.44485 0.80233 0.88806 1.00000
  S2 S 0.12058 0.93381 0.25146 1.00000
  S3 S 0.94485 0.58573 0.88806 1.00000
  S4 S 0.75000 0.63950 0.50000 1.00000
  S5 S 0.37942 0.18235 0.74854 1.00000
  S6 S 0.62058 0.81765 0.25146 1.00000
  S7 S 0.25000 0.36050 0.50000 1.00000
  S8 S 0.05515 0.41427 0.11194 1.00000
  S9 S 0.87942 0.06619 0.74854 1.00000
  S10 S 0.55515 0.19767 0.11194 1.00000
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