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InGa2I3

Alexandria ALEX

Alex-ID: agm005652207 · Space group: I4/mmm (#139)

Basic Information

Formula
InGa2I3
Alex-ID
agm005652207
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
232.91
ų
Cell a
4.7924
Å
Cell b
4.7925
Å
Cell c
10.6935
Å
α angle
102.97
°
β angle
102.97
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InGa2I3
In
1.00 · 16.7%
Ga
2.00 · 33.3%
I
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0346
eV/atom
Formation energy
-0.3663
eV/atom
Corrected total energy
-15.6764
eV
Raw total energy
-15.6764
eV

Electronic Structure

Indirect band gap
1.4169
eV
Direct band gap
1.4169
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

InGaI3 Ga

Computed at

2023-08-29 15:19:08.298213

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: agm005652207).

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 agm005652207
data_agm005652207
_cell_length_a     4.79237
_cell_length_b     4.79253
_cell_length_c     10.69355
_cell_angle_alpha  102.96527
_cell_angle_beta   102.96743
_cell_angle_gamma  90.00828
_cell_volume       232.91013
_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
  In1 In 0.43433 0.43623 0.87400 1.00000
  Ga1 Ga 0.10282 0.10409 0.21148 1.00000
  Ga2 Ga 0.76525 0.76647 0.53629 1.00000
  I1 I 0.93416 0.93620 0.87399 1.00000
  I2 I 0.26192 0.26307 0.52906 1.00000
  I3 I 0.60688 0.60807 0.21893 1.00000
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