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Al2InGa6

Alexandria ALEX

Alex-ID: agm005659846 · Space group: P-31m (#162)

Basic Information

Formula
Al2InGa6
Alex-ID
agm005659846
Elements
3
Sites
9
Space group
P-31m (#162)
Crystal system
trigonal
Volume
202.79
ų
Cell a
4.9740
Å
Cell b
4.9740
Å
Cell c
9.4647
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2InGa6
Al
2.00 · 22.2%
In
1.00 · 11.1%
Ga
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1327
eV/atom
Formation energy
0.1263
eV/atom
Corrected total energy
-27.2999
eV
Raw total energy
-27.2999
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4999
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_725_spg162

Decomposition

Al19Ga In AlGa4

Computed at

2023-07-06 09:52:09.561181

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: agm005659846).

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 agm005659846
data_agm005659846
_cell_length_a     4.97396
_cell_length_b     4.97396
_cell_length_c     9.46466
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00001
_cell_angle_gamma  120.00001
_cell_volume       202.78704
_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
  Al1 Al 0.66667 0.33333 0.50000 1.00000
  Al2 Al 0.33333 0.66667 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.33552 0.33552 0.73914 1.00000
  Ga2 Ga 0.66448 0.00000 0.73914 1.00000
  Ga3 Ga 1.00000 0.66448 0.73914 1.00000
  Ga4 Ga 0.33552 1.00000 0.26086 1.00000
  Ga5 Ga 0.00000 0.33552 0.26086 1.00000
  Ga6 Ga 0.66448 0.66448 0.26086 1.00000
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