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Cs(In3Se4)2

Alexandria ALEX

Alex-ID: agm003700541 · Space group: R-3 (#148)

Basic Information

Formula
Cs(In3Se4)2
Alex-ID
agm003700541
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
477.76
ų
Cell a
7.8901
Å
Cell b
7.8901
Å
Cell c
7.8901
Å
α angle
97.39
°
β angle
97.39
°
γ angle
97.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(In3Se4)2
Cs
1.00 · 6.7%
In
6.00 · 40.0%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1311
eV/atom
Formation energy
-0.4966
eV/atom
Corrected total energy
-52.8476
eV
Raw total energy
-52.8476
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0797
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_65_spg148

Decomposition

Cs3In7Se12 InSe In2Se3

Computed at

2022-04-13 14:29:12.073586

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: agm003700541).

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 agm003700541
data_agm003700541
_cell_length_a     7.89007
_cell_length_b     7.89007
_cell_length_c     7.89007
_cell_angle_alpha  97.39250
_cell_angle_beta   97.39250
_cell_angle_gamma  97.39250
_cell_volume       477.75504
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  In1 In 0.69298 0.38209 0.82289 1.00000
  In2 In 0.38209 0.82289 0.69298 1.00000
  In3 In 0.82289 0.69298 0.38209 1.00000
  In4 In 0.30702 0.61791 0.17711 1.00000
  In5 In 0.61791 0.17711 0.30702 1.00000
  In6 In 0.17711 0.30702 0.61791 1.00000
  Se1 Se 0.67164 0.67164 0.67164 1.00000
  Se2 Se 0.32836 0.32836 0.32836 1.00000
  Se3 Se 0.60592 0.83777 0.16352 1.00000
  Se4 Se 0.83777 0.16352 0.60592 1.00000
  Se5 Se 0.16352 0.60592 0.83777 1.00000
  Se6 Se 0.39408 0.16223 0.83648 1.00000
  Se7 Se 0.16223 0.83648 0.39408 1.00000
  Se8 Se 0.83648 0.39408 0.16223 1.00000
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