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CsSi2

Alexandria ALEX

Alex-ID: agm002019908 · Space group: P-1 (#2)

Basic Information

Formula
CsSi2
Alex-ID
agm002019908
Elements
2
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
196.16
ų
Cell a
3.8716
Å
Cell b
6.9245
Å
Cell c
7.9128
Å
α angle
72.51
°
β angle
76.29
°
γ angle
89.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsSi2
Cs
2.00 · 33.3%
Si
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1234
eV/atom
Formation energy
0.0698
eV/atom
Corrected total energy
-22.9862
eV
Raw total energy
-22.9862
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1566
eV
DOS at Fermi level
1.4636
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1761_spg12

Decomposition

CsSi Si

Computed at

2021-11-13 07:06:42.366722

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: agm002019908).

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 agm002019908
data_agm002019908
_cell_length_a     3.87160
_cell_length_b     6.92446
_cell_length_c     7.91280
_cell_angle_alpha  72.51043
_cell_angle_beta   76.28947
_cell_angle_gamma  89.28694
_cell_volume       196.16459
_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 0.60651 0.31461 0.31232 1.00000
  Cs2 Cs 0.39349 0.68539 0.68768 1.00000
  Si1 Si 0.10962 0.84658 0.22196 1.00000
  Si2 Si 0.89038 0.15342 0.77804 1.00000
  Si3 Si 0.70646 0.84816 0.02960 1.00000
  Si4 Si 0.29354 0.15184 0.97040 1.00000
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