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CsGa3I8

Alexandria ALEX

Alex-ID: agm005995319 · Space group: C2/m (#12)

Basic Information

Formula
CsGa3I8
Alex-ID
agm005995319
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
620.68
ų
Cell a
7.6168
Å
Cell b
7.6168
Å
Cell c
11.5876
Å
α angle
96.01
°
β angle
96.01
°
γ angle
68.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsGa3I8
Cs
1.00 · 8.3%
Ga
3.00 · 25.0%
I
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0225
eV/atom
Formation energy
-0.6608
eV/atom
Corrected total energy
-30.2755
eV
Raw total energy
-30.2755
eV

Electronic Structure

Indirect band gap
1.9461
eV
Direct band gap
2.0461
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_78_spg12

Decomposition

GaI2 CsGaI4

Computed at

2023-09-08 02:35:29.103606

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: agm005995319).

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 agm005995319
data_agm005995319
_cell_length_a     7.61683
_cell_length_b     7.61683
_cell_length_c     11.58759
_cell_angle_alpha  96.01074
_cell_angle_beta   96.01073
_cell_angle_gamma  68.55483
_cell_volume       620.67943
_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 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.60103 0.60103 0.27605 1.00000
  Ga2 Ga 0.39897 0.39897 0.72395 1.00000
  Ga3 Ga 0.00000 0.00000 0.50000 1.00000
  I1 I 0.28190 0.76697 0.72043 1.00000
  I2 I 0.68156 0.68156 0.08185 1.00000
  I3 I 0.76697 0.28190 0.72043 1.00000
  I4 I 0.26241 0.26241 0.53915 1.00000
  I5 I 0.23303 0.71810 0.27957 1.00000
  I6 I 0.73759 0.73759 0.46085 1.00000
  I7 I 0.71810 0.23303 0.27957 1.00000
  I8 I 0.31844 0.31844 0.91815 1.00000
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