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AlInGa

Alexandria ALEX

Alex-ID: agm005682245 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
AlInGa
Alex-ID
agm005682245
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
125.12
ų
Cell a
3.1410
Å
Cell b
3.1410
Å
Cell c
12.6823
Å
α angle
90.02
°
β angle
90.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlInGa
Al
2.00 · 33.3%
In
2.00 · 33.3%
Ga
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0681
eV/atom
Formation energy
0.0624
eV/atom
Corrected total energy
-18.7148
eV
Raw total energy
-18.7148
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2351
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_260_spg129

Decomposition

Al19Ga In AlGa4

Computed at

2023-06-19 07:54:41.803055

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: agm005682245).

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 agm005682245
data_agm005682245
_cell_length_a     3.14101
_cell_length_b     3.14101
_cell_length_c     12.68227
_cell_angle_alpha  90.01564
_cell_angle_beta   90.01564
_cell_angle_gamma  89.99979
_cell_volume       125.12232
_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 0.75011 0.75011 0.56946 1.00000
  Al2 Al 0.24989 0.24989 0.43054 1.00000
  In1 In 0.24870 0.24870 0.10446 1.00000
  In2 In 0.75130 0.75130 0.89554 1.00000
  Ga1 Ga 0.25041 0.25041 0.71356 1.00000
  Ga2 Ga 0.74959 0.74959 0.28644 1.00000
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