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InGaI

Alexandria ALEX

Alex-ID: agm002066176 · Space group: C2 (#5)

Basic Information

Formula
InGaI
Alex-ID
agm002066176
Elements
3
Sites
6
Space group
C2 (#5)
Crystal system
monoclinic
Volume
194.96
ų
Cell a
4.6962
Å
Cell b
6.4957
Å
Cell c
6.9959
Å
α angle
79.58
°
β angle
90.03
°
γ angle
68.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InGaI
In
2.00 · 33.3%
Ga
2.00 · 33.3%
I
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1573
eV/atom
Formation energy
-0.1380
eV/atom
Corrected total energy
-15.5263
eV
Raw total energy
-15.5263
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1931
eV
DOS at Fermi level
1.5537
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_781_spg12

Decomposition

Ga InI

Computed at

2021-11-08 19:41:32.083636

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: agm002066176).

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 agm002066176
data_agm002066176
_cell_length_a     4.69621
_cell_length_b     6.49566
_cell_length_c     6.99595
_cell_angle_alpha  79.57933
_cell_angle_beta   90.03213
_cell_angle_gamma  68.64056
_cell_volume       194.95964
_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 0.72374 0.71237 0.59276 1.00000
  In2 In 0.17645 0.80636 0.85600 1.00000
  Ga1 Ga 0.19347 0.79399 0.32054 1.00000
  Ga2 Ga 0.72803 0.72570 0.12820 1.00000
  I1 I 0.63033 0.26008 0.72582 1.00000
  I2 I 0.13013 0.25945 0.22620 1.00000
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