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CsInSi

Alexandria ALEX

Alex-ID: agm002022005 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
CsInSi
Alex-ID
agm002022005
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
421.23
ų
Cell a
9.2305
Å
Cell b
4.5552
Å
Cell c
11.8047
Å
α angle
90.00
°
β angle
121.93
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsInSi
Cs
4.00 · 33.3%
Si
4.00 · 33.3%
In
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1133
eV/atom
Formation energy
0.0149
eV/atom
Corrected total energy
-36.0171
eV
Raw total energy
-36.0171
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0257
eV
DOS at Fermi level
4.4336
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2804_spg12

Decomposition

Cs2In3 Si CsSi

Computed at

2021-11-21 23:43:22

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: agm002022005).

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 agm002022005
data_agm002022005
_cell_length_a     9.23046
_cell_length_b     4.55519
_cell_length_c     11.80469
_cell_angle_alpha  90.00000
_cell_angle_beta   121.93448
_cell_angle_gamma  90.00000
_cell_volume       421.22543
_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 0.34929 0.00000 0.57096 1.00000
  Cs2 Cs 0.65071 0.00000 0.42904 1.00000
  Cs3 Cs 0.34929 0.50000 0.07096 1.00000
  Cs4 Cs 0.65071 0.50000 0.92904 1.00000
  Si1 Si 0.96197 0.00000 0.88772 1.00000
  Si2 Si 0.03803 0.00000 0.11228 1.00000
  Si3 Si 0.96197 0.50000 0.38772 1.00000
  Si4 Si 0.03803 0.50000 0.61228 1.00000
  In1 In 0.84018 0.00000 0.22802 1.00000
  In2 In 0.15982 0.00000 0.77198 1.00000
  In3 In 0.84018 0.50000 0.72802 1.00000
  In4 In 0.15982 0.50000 0.27198 1.00000
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