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In2GaI6

Alexandria ALEX

Alex-ID: agm003500525 · Space group: C2/c (#15)

Basic Information

Formula
In2GaI6
Alex-ID
agm003500525
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
973.62
ų
Cell a
9.1975
Å
Cell b
10.7030
Å
Cell c
10.7030
Å
α angle
83.63
°
β angle
74.08
°
γ angle
74.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2GaI6
In
4.00 · 22.2%
Ga
2.00 · 11.1%
I
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0966
eV/atom
Formation energy
-0.3905
eV/atom
Corrected total energy
-42.7668
eV
Raw total energy
-42.7668
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2888
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_824_spg15

Decomposition

InGaI4 InI2

Computed at

2022-02-24 17:37:48.731933

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: agm003500525).

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 agm003500525
data_agm003500525
_cell_length_a     9.19748
_cell_length_b     10.70301
_cell_length_c     10.70301
_cell_angle_alpha  83.63287
_cell_angle_beta   74.08021
_cell_angle_gamma  74.08021
_cell_volume       973.61829
_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 0.25509 0.60836 0.81088 1.00000
  In2 In 0.24491 0.18912 0.39164 1.00000
  In3 In 0.74491 0.39164 0.18912 1.00000
  In4 In 0.75509 0.81088 0.60836 1.00000
  Ga1 Ga 0.25000 0.08904 0.91096 1.00000
  Ga2 Ga 0.75000 0.91096 0.08904 1.00000
  I1 I 0.55196 0.63795 0.63954 1.00000
  I2 I 0.94804 0.36046 0.36205 1.00000
  I3 I 0.44804 0.36205 0.36046 1.00000
  I4 I 0.05196 0.63954 0.63795 1.00000
  I5 I 0.79929 0.94416 0.36457 1.00000
  I6 I 0.70071 0.63543 0.05584 1.00000
  I7 I 0.20071 0.05584 0.63543 1.00000
  I8 I 0.29929 0.36457 0.94416 1.00000
  I9 I 0.14321 0.80032 0.99727 1.00000
  I10 I 0.35679 0.00273 0.19968 1.00000
  I11 I 0.85679 0.19968 0.00273 1.00000
  I12 I 0.64321 0.99727 0.80032 1.00000
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