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In2Ga

Alexandria ALEX

Alex-ID: agm078909898 · Space group: P6/mmm (#191)

Basic Information

Formula
In2Ga
Alex-ID
agm078909898
Elements
2
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
164.45
ų
Cell a
6.5989
Å
Cell b
6.5989
Å
Cell c
4.3607
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2Ga
In
4.00 · 66.7%
Ga
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1669
eV/atom
Formation energy
0.1669
eV/atom
Corrected total energy
-16.1359
eV
Raw total energy
-16.1359
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0407
eV
DOS at Fermi level
2.7894
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_6979_spg122

Decomposition

Ga In

Computed at

2025-04-04 09:32:49

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: agm078909898).

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 agm078909898
data_agm078909898
_cell_length_a     6.59893
_cell_length_b     6.59893
_cell_length_c     4.36068
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       164.44907
_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 0.50000 0.50000 1.00000
  In2 In 0.50000 0.00000 0.50000 1.00000
  In3 In 0.50000 0.50000 0.50000 1.00000
  In4 In 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.33333 0.66667 0.00000 1.00000
  Ga2 Ga 0.66667 0.33333 0.00000 1.00000
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