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CsGaCl3

Alexandria ALEX

Alex-ID: agm005756080 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
CsGaCl3
Alex-ID
agm005756080
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
731.77
ų
Cell a
8.3400
Å
Cell b
7.6779
Å
Cell c
11.4992
Å
α angle
96.39
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsGaCl3
Cs
4.00 · 20.0%
Ga
4.00 · 20.0%
Cl
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2675
eV/atom
Formation energy
-1.6212
eV/atom
Corrected total energy
-63.0124
eV
Raw total energy
-63.0124
eV

Electronic Structure

Indirect band gap
0.2448
eV
Direct band gap
0.2448
eV
DOS at Fermi level
3.3874
Total magnetisation
4.0147
μB

Additional Information

Prototype ID

ABC3_6860_spg14

Decomposition

CsGaCl3

Computed at

2023-07-03 08:27:12.649728

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: agm005756080).

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 agm005756080
data_agm005756080
_cell_length_a     8.34005
_cell_length_b     7.67789
_cell_length_c     11.49925
_cell_angle_alpha  96.39159
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       731.76559
_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 0.75590 0.66718 0.18087 1.00000
  Cs2 Cs 0.24410 0.33282 0.81913 1.00000
  Cs3 Cs 0.25590 0.33282 0.31913 1.00000
  Cs4 Cs 0.74410 0.66718 0.68087 1.00000
  Ga1 Ga 0.25505 0.85471 0.51532 1.00000
  Ga2 Ga 0.74495 0.14529 0.48468 1.00000
  Ga3 Ga 0.75505 0.14529 0.98468 1.00000
  Ga4 Ga 0.24495 0.85471 0.01532 1.00000
  Cl1 Cl 0.10060 0.89136 0.35292 1.00000
  Cl2 Cl 0.89940 0.10864 0.64708 1.00000
  Cl3 Cl 0.60060 0.10864 0.14708 1.00000
  Cl4 Cl 0.39940 0.89136 0.85292 1.00000
  Cl5 Cl 0.49849 0.74982 0.43820 1.00000
  Cl6 Cl 0.50151 0.25018 0.56180 1.00000
  Cl7 Cl 0.99849 0.25018 0.06180 1.00000
  Cl8 Cl 0.00151 0.74982 0.93820 1.00000
  Cl9 Cl 0.15523 0.61166 0.59190 1.00000
  Cl10 Cl 0.84477 0.38834 0.40810 1.00000
  Cl11 Cl 0.65523 0.38834 0.90810 1.00000
  Cl12 Cl 0.34477 0.61166 0.09190 1.00000
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