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Cs2Ga3Si

Alexandria ALEX

Alex-ID: agm017884427 · Space group: Imm2 (#44)

Basic Information

Formula
Cs2Ga3Si
Alex-ID
agm017884427
Elements
3
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
200.28
ų
Cell a
7.5858
Å
Cell b
7.5858
Å
Cell c
7.5819
Å
α angle
60.03
°
β angle
119.97
°
γ angle
147.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Ga3Si
Cs
2.00 · 33.3%
Ga
3.00 · 50.0%
Si
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0776
eV/atom
Formation energy
-0.0580
eV/atom
Corrected total energy
-16.5721
eV
Raw total energy
-16.5721
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7433
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2095_spg8

Decomposition

CsGa3 CsSi

Computed at

2025-04-14 08:12:13

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: agm017884427).

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 agm017884427
data_agm017884427
_cell_length_a     7.58585
_cell_length_b     7.58585
_cell_length_c     7.58189
_cell_angle_alpha  60.02944
_cell_angle_beta   119.97056
_cell_angle_gamma  147.48202
_cell_volume       200.28329
_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 0.25074 0.74926 0.74993 1.00000
  Cs2 Cs 0.75171 0.24829 0.25060 1.00000
  Ga1 Ga 0.50126 0.49874 0.34435 1.00000
  Ga2 Ga 0.00110 0.99890 0.82700 1.00000
  Ga3 Ga 0.00134 0.99866 0.16179 1.00000
  Si1 Si 0.50097 0.49903 0.66631 1.00000
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