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CsGa3Cl8

Alexandria ALEX

Alex-ID: agm018203370 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
CsGa3Cl8
Alex-ID
agm018203370
Elements
3
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
397.65
ų
Cell a
10.7148
Å
Cell b
10.7148
Å
Cell c
10.7148
Å
α angle
36.92
°
β angle
36.92
°
γ angle
36.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsGa3Cl8
Cs
1.00 · 8.3%
Ga
3.00 · 25.0%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.6750
eV/atom
Corrected total energy
-40.0752
eV
Raw total energy
-40.0752
eV

Electronic Structure

Indirect band gap
3.8792
eV
Direct band gap
3.9275
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_4_spg148

Decomposition

CsGa3Cl8

Computed at

2024-11-14 11:01:45.877090

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: agm018203370).

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 agm018203370
data_agm018203370
_cell_length_a     10.71476
_cell_length_b     10.71476
_cell_length_c     10.71476
_cell_angle_alpha  36.91915
_cell_angle_beta   36.91915
_cell_angle_gamma  36.91915
_cell_volume       397.64669
_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 0.50000 0.50000 0.50000 1.00000
  Ga1 Ga 0.24833 0.24833 0.24833 1.00000
  Ga2 Ga 0.75167 0.75167 0.75167 1.00000
  Ga3 Ga 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.17471 0.17471 0.17471 1.00000
  Cl2 Cl 0.95000 0.29976 0.56542 1.00000
  Cl3 Cl 0.82529 0.82529 0.82529 1.00000
  Cl4 Cl 0.29976 0.56542 0.95000 1.00000
  Cl5 Cl 0.70024 0.43458 0.05000 1.00000
  Cl6 Cl 0.56542 0.95000 0.29976 1.00000
  Cl7 Cl 0.43458 0.05000 0.70024 1.00000
  Cl8 Cl 0.05000 0.70024 0.43458 1.00000
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