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Pa2Al5Ga

Alexandria ALEX

Alex-ID: agm045314663 · Space group: I4/mmm (#139)

Basic Information

Formula
Pa2Al5Ga
Alex-ID
agm045314663
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
159.40
ų
Cell a
6.0894
Å
Cell b
6.0894
Å
Cell c
6.0894
Å
α angle
120.11
°
β angle
120.11
°
γ angle
89.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2Al5Ga
Pa
2.00 · 25.0%
Al
5.00 · 62.5%
Ga
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0175
eV/atom
Formation energy
-0.2684
eV/atom
Corrected total energy
-42.9018
eV
Raw total energy
-42.9018
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9284
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C5_414_spg107

Decomposition

PaAl3 PaGa3

Computed at

2025-01-30 15:39:02

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: agm045314663).

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 agm045314663
data_agm045314663
_cell_length_a     6.08940
_cell_length_b     6.08940
_cell_length_c     6.08940
_cell_angle_alpha  120.11131
_cell_angle_beta   120.11131
_cell_angle_gamma  89.80732
_cell_volume       159.39509
_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 0.50000 0.00000 0.50000 1.00000
  Pa2 Pa 0.00000 0.50000 0.50000 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Al2 Al 0.00000 0.50000 0.00000 1.00000
  Al3 Al 0.50000 0.00000 0.00000 1.00000
  Al4 Al 0.50000 0.50000 0.50000 1.00000
  Al5 Al 0.50000 0.50000 0.00000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
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