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InGa3

Alexandria ALEX

Alex-ID: agm010199550 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
InGa3
Alex-ID
agm010199550
Elements
2
Sites
16
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
335.71
ų
Cell a
6.1598
Å
Cell b
6.1598
Å
Cell c
10.2164
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InGa3
In
4.00 · 25.0%
Ga
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0454
eV/atom
Formation energy
0.0454
eV/atom
Corrected total energy
-46.7048
eV
Raw total energy
-46.7047
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6952
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_5_spg194

Decomposition

Ga In

Computed at

2025-04-06 13:00:31

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: agm010199550).

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 agm010199550
data_agm010199550
_cell_length_a     6.15979
_cell_length_b     6.15979
_cell_length_c     10.21642
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       335.70720
_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 0.00000 0.00000 0.00000 1.00000
  In2 In 0.00000 0.00000 0.50000 1.00000
  In3 In 0.33333 0.66667 0.25000 1.00000
  In4 In 0.66667 0.33333 0.75000 1.00000
  Ga1 Ga 0.50000 0.00000 0.00000 1.00000
  Ga2 Ga 0.50000 0.00000 0.50000 1.00000
  Ga3 Ga 0.00000 0.50000 0.00000 1.00000
  Ga4 Ga 0.50000 0.50000 0.00000 1.00000
  Ga5 Ga 0.50000 0.50000 0.50000 1.00000
  Ga6 Ga 0.00000 0.50000 0.50000 1.00000
  Ga7 Ga 0.82770 0.65540 0.25000 1.00000
  Ga8 Ga 0.17230 0.34460 0.75000 1.00000
  Ga9 Ga 0.34460 0.17230 0.25000 1.00000
  Ga10 Ga 0.82770 0.17230 0.25000 1.00000
  Ga11 Ga 0.17230 0.82770 0.75000 1.00000
  Ga12 Ga 0.65540 0.82770 0.75000 1.00000
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