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CsGaI3

Alexandria ALEX

Alex-ID: agm005751429 · Space group: P2_1/c (#14)

Basic Information

Formula
CsGaI3
Alex-ID
agm005751429
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,031.67
ų
Cell a
8.5076
Å
Cell b
9.7710
Å
Cell c
12.4219
Å
α angle
90.00
°
β angle
92.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsGaI3
Cs
4.00 · 20.0%
Ga
4.00 · 20.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9737
eV/atom
Corrected total energy
-53.6178
eV
Raw total energy
-53.6178
eV

Electronic Structure

Indirect band gap
2.5030
eV
Direct band gap
2.5032
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5146_spg14

Decomposition

CsGaI3

Computed at

2023-07-04 00:31:14.118556

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: agm005751429).

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 agm005751429
data_agm005751429
_cell_length_a     8.50760
_cell_length_b     9.77099
_cell_length_c     12.42188
_cell_angle_alpha  90.00000
_cell_angle_beta   92.42898
_cell_angle_gamma  90.00000
_cell_volume       1031.67426
_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 0.95860 0.61154 0.25069 1.00000
  Cs2 Cs 0.54140 0.11154 0.24931 1.00000
  Cs3 Cs 0.04140 0.38846 0.74931 1.00000
  Cs4 Cs 0.45860 0.88846 0.75069 1.00000
  Ga1 Ga 0.45081 0.59443 0.05394 1.00000
  Ga2 Ga 0.04919 0.09443 0.44606 1.00000
  Ga3 Ga 0.54919 0.40557 0.94606 1.00000
  Ga4 Ga 0.95081 0.90557 0.55394 1.00000
  I1 I 0.15052 0.69615 0.55384 1.00000
  I2 I 0.34948 0.19615 0.94616 1.00000
  I3 I 0.84948 0.30385 0.44616 1.00000
  I4 I 0.65052 0.80385 0.05384 1.00000
  I5 I 0.91857 0.97660 0.75645 1.00000
  I6 I 0.58143 0.47660 0.74355 1.00000
  I7 I 0.08143 0.02340 0.24355 1.00000
  I8 I 0.41857 0.52340 0.25645 1.00000
  I9 I 0.68131 0.80705 0.47384 1.00000
  I10 I 0.81869 0.30705 0.02616 1.00000
  I11 I 0.31869 0.19295 0.52616 1.00000
  I12 I 0.18131 0.69295 0.97384 1.00000
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