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Pa2AlGa3

Alexandria ALEX

Alex-ID: agm005684411 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Pa2AlGa3
Alex-ID
agm005684411
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
234.12
ų
Cell a
5.6188
Å
Cell b
5.6188
Å
Cell c
8.5629
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2AlGa3
Pa
4.00 · 33.3%
Al
2.00 · 16.7%
Ga
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0225
eV/atom
Formation energy
-0.3141
eV/atom
Corrected total energy
-67.4308
eV
Raw total energy
-67.4308
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0228
eV
DOS at Fermi level
17.6669
Total magnetisation
0.0016
μB

Additional Information

Prototype ID

AB2C3_9_spg194

Decomposition

Pa2Al3Ga Pa7Ga PaGa3

Computed at

2023-08-07 03:50:05.640215

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: agm005684411).

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 agm005684411
data_agm005684411
_cell_length_a     5.61876
_cell_length_b     5.61876
_cell_length_c     8.56288
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99999
_cell_volume       234.11617
_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
  Pa1 Pa 0.66667 0.33333 0.41335 1.00000
  Pa2 Pa 0.33333 0.66667 0.58665 1.00000
  Pa3 Pa 0.33333 0.66667 0.91335 1.00000
  Pa4 Pa 0.66667 0.33333 0.08665 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.17564 0.35128 0.25000 1.00000
  Ga2 Ga 0.35129 0.17564 0.75000 1.00000
  Ga3 Ga 0.82436 0.64872 0.75000 1.00000
  Ga4 Ga 0.17564 0.82436 0.25000 1.00000
  Ga5 Ga 0.82436 0.17564 0.75000 1.00000
  Ga6 Ga 0.64871 0.82436 0.25000 1.00000
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