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CsGa2I3

Alexandria ALEX

Alex-ID: agm003408293 · Space group: Cmcm (#63)

Basic Information

Formula
CsGa2I3
Alex-ID
agm003408293
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
582.52
ų
Cell a
6.4676
Å
Cell b
9.6501
Å
Cell c
9.6501
Å
α angle
104.72
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsGa2I3
Cs
2.00 · 16.7%
Ga
4.00 · 33.3%
I
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1585
eV/atom
Formation energy
-0.6529
eV/atom
Corrected total energy
-30.9661
eV
Raw total energy
-30.9661
eV

Electronic Structure

Indirect band gap
0.5977
eV
Direct band gap
1.0298
eV
DOS at Fermi level
-0.0687
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_596_spg63

Decomposition

CsGaI3 Ga

Computed at

2022-02-13 03:26:01.342692

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: agm003408293).

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 agm003408293
data_agm003408293
_cell_length_a     6.46760
_cell_length_b     9.65011
_cell_length_c     9.65011
_cell_angle_alpha  104.72034
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       582.52385
_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 0.25000 0.33385 0.66615 1.00000
  Cs2 Cs 0.75000 0.66615 0.33385 1.00000
  Ga1 Ga 0.00000 0.12806 0.12806 1.00000
  Ga2 Ga 0.50000 0.12806 0.12806 1.00000
  Ga3 Ga 0.00000 0.87194 0.87194 1.00000
  Ga4 Ga 0.50000 0.87194 0.87194 1.00000
  I1 I 0.75000 0.17084 0.82916 1.00000
  I2 I 0.75000 0.20820 0.40132 1.00000
  I3 I 0.25000 0.40132 0.20820 1.00000
  I4 I 0.75000 0.59868 0.79180 1.00000
  I5 I 0.25000 0.79180 0.59868 1.00000
  I6 I 0.25000 0.82916 0.17084 1.00000
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