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Cs2Ga3Si2

Alexandria ALEX

Alex-ID: agm003304598 · Space group: P-1 (#2)

Basic Information

Formula
Cs2Ga3Si2
Alex-ID
agm003304598
Elements
3
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
202.50
ų
Cell a
4.0782
Å
Cell b
7.6500
Å
Cell c
7.4015
Å
α angle
80.47
°
β angle
75.66
°
γ angle
109.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Ga3Si2
Cs
2.00 · 28.6%
Ga
3.00 · 42.9%
Si
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2019
eV/atom
Formation energy
0.0857
eV/atom
Corrected total energy
-21.0469
eV
Raw total energy
-21.0469
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4861
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_252_spg12

Decomposition

CsGa3 Si CsSi

Computed at

2022-02-03 23:08:31.346804

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: agm003304598).

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 agm003304598
data_agm003304598
_cell_length_a     4.07825
_cell_length_b     7.64997
_cell_length_c     7.40145
_cell_angle_alpha  80.47113
_cell_angle_beta   75.65556
_cell_angle_gamma  109.77323
_cell_volume       202.49694
_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 0.14533 0.76636 0.49011 1.00000
  Cs2 Cs 0.85467 0.23364 0.50989 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.72130 0.56989 0.12796 1.00000
  Ga3 Ga 0.27870 0.43011 0.87204 1.00000
  Si1 Si 0.56814 0.23660 0.06324 1.00000
  Si2 Si 0.43186 0.76340 0.93676 1.00000
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