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In3GaI8

Alexandria ALEX

Alex-ID: agm005995309 · Space group: C2/m (#12)

Basic Information

Formula
In3GaI8
Alex-ID
agm005995309
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
606.77
ų
Cell a
7.9140
Å
Cell b
7.9140
Å
Cell c
10.3500
Å
α angle
88.89
°
β angle
88.89
°
γ angle
69.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In3GaI8
In
3.00 · 25.0%
Ga
1.00 · 8.3%
I
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0332
eV/atom
Formation energy
-0.4541
eV/atom
Corrected total energy
-29.1890
eV
Raw total energy
-29.1890
eV

Electronic Structure

Indirect band gap
1.3710
eV
Direct band gap
1.3710
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_37_spg12

Decomposition

InGaI4 InI2

Computed at

2023-09-08 03:27:19.124695

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: agm005995309).

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 agm005995309
data_agm005995309
_cell_length_a     7.91396
_cell_length_b     7.91396
_cell_length_c     10.34997
_cell_angle_alpha  88.88808
_cell_angle_beta   88.88809
_cell_angle_gamma  69.43940
_cell_volume       606.76600
_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 0.63008 0.63008 0.23820 1.00000
  In2 In 0.36992 0.36992 0.76180 1.00000
  In3 In 0.00000 0.00000 0.50000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  I1 I 0.25502 0.74750 0.76256 1.00000
  I2 I 0.74775 0.74775 0.01484 1.00000
  I3 I 0.74750 0.25502 0.76256 1.00000
  I4 I 0.26615 0.26615 0.53408 1.00000
  I5 I 0.25250 0.74498 0.23744 1.00000
  I6 I 0.73385 0.73385 0.46592 1.00000
  I7 I 0.74498 0.25250 0.23744 1.00000
  I8 I 0.25225 0.25225 0.98516 1.00000
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