Navigation

HEAS Data Platform · Materials Science Database

CsSi2

Alexandria ALEX

Alex-ID: agm002019909 · Space group: P-1 (#2)

Basic Information

Formula
CsSi2
Alex-ID
agm002019909
Elements
2
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
196.01
ų
Cell a
3.8700
Å
Cell b
7.2523
Å
Cell c
7.9273
Å
α angle
106.36
°
β angle
103.34
°
γ angle
104.12
°

Composition

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

Energy & Stability

Energy above hull
0.1177
eV/atom
Formation energy
0.0641
eV/atom
Corrected total energy
-23.0203
eV
Raw total energy
-23.0203
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3414
eV
DOS at Fermi level
1.1661
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_233_spg12

Decomposition

CsSi Si

Computed at

2021-11-13 07:05:56.231679

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: agm002019909).

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 agm002019909
data_agm002019909
_cell_length_a     3.86997
_cell_length_b     7.25228
_cell_length_c     7.92733
_cell_angle_alpha  106.35918
_cell_angle_beta   103.34374
_cell_angle_gamma  104.12383
_cell_volume       196.00964
_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 0.24820 0.68782 0.30036 1.00000
  Cs2 Cs 0.75180 0.31218 0.69964 1.00000
  Si1 Si 0.95369 0.12247 0.23323 1.00000
  Si2 Si 0.04631 0.87753 0.76677 1.00000
  Si3 Si 0.38463 0.15750 0.05712 1.00000
  Si4 Si 0.61537 0.84250 0.94288 1.00000
Get direct link