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Cs(InSi)2

Alexandria ALEX

Alex-ID: agm005409736 · Space group: I4/mmm (#139)

Basic Information

Formula
Cs(InSi)2
Alex-ID
agm005409736
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
135.12
ų
Cell a
6.2971
Å
Cell b
6.2971
Å
Cell c
6.2971
Å
α angle
132.01
°
β angle
132.01
°
γ angle
70.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(InSi)2
Cs
1.00 · 20.0%
In
2.00 · 40.0%
Si
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1869
eV/atom
Formation energy
0.1077
eV/atom
Corrected total energy
-16.7031
eV
Raw total energy
-16.7031
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.7555
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1985_spg71

Decomposition

CsIn3 Cs2In3 Si

Computed at

2023-03-17 21:07:43.172362

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: agm005409736).

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 agm005409736
data_agm005409736
_cell_length_a     6.29710
_cell_length_b     6.29710
_cell_length_c     6.29710
_cell_angle_alpha  132.01096
_cell_angle_beta   132.01096
_cell_angle_gamma  70.21172
_cell_volume       135.12098
_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 0.75000 0.25000 0.50000 1.00000
  In2 In 0.25000 0.75000 0.50000 1.00000
  Si1 Si 0.61865 0.61865 0.00000 1.00000
  Si2 Si 0.38135 0.38135 0.00000 1.00000
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