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Cs2InSe

Alexandria ALEX

Alex-ID: agm005495050 · Space group: I-42d (#122)

Basic Information

Formula
Cs2InSe
Alex-ID
agm005495050
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
455.30
ų
Cell a
9.0397
Å
Cell b
9.0397
Å
Cell c
9.0397
Å
α angle
97.10
°
β angle
97.10
°
γ angle
138.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2InSe
Cs
4.00 · 50.0%
In
2.00 · 25.0%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4273
eV/atom
Formation energy
-0.3788
eV/atom
Corrected total energy
-18.9768
eV
Raw total energy
-18.9768
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0643
eV
DOS at Fermi level
5.1121
Total magnetisation
2.0250
μB

Additional Information

Prototype ID

ABC2_317_spg122

Decomposition

Cs2Se In

Computed at

2023-03-19 04:11:17.783719

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: agm005495050).

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 agm005495050
data_agm005495050
_cell_length_a     9.03966
_cell_length_b     9.03966
_cell_length_c     9.03966
_cell_angle_alpha  97.10429
_cell_angle_beta   97.10429
_cell_angle_gamma  138.82032
_cell_volume       455.29634
_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 0.75112 0.37500 0.87612 1.00000
  Cs2 Cs 0.49888 0.87500 0.12388 1.00000
  Cs3 Cs 0.12500 0.24888 0.62388 1.00000
  Cs4 Cs 0.62500 0.50112 0.37612 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.25000 0.75000 0.50000 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.75000 0.25000 0.50000 1.00000
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