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Pa2Al3Re

Alexandria ALEX

Alex-ID: agm005687086 · Space group: R-3m (#166)

Basic Information

Formula
Pa2Al3Re
Alex-ID
agm005687086
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
113.25
ų
Cell a
5.3197
Å
Cell b
5.3197
Å
Cell c
5.5524
Å
α angle
89.91
°
β angle
118.53
°
γ angle
120.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2Al3Re
Pa
2.00 · 33.3%
Al
3.00 · 50.0%
Re
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0123
eV/atom
Formation energy
-0.3148
eV/atom
Corrected total energy
-44.5709
eV
Raw total energy
-44.5709
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0286
eV
DOS at Fermi level
6.7641
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

Pa2Al3Re

Computed at

2023-08-07 03:37:29.876113

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: agm005687086).

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 agm005687086
data_agm005687086
_cell_length_a     5.31966
_cell_length_b     5.31966
_cell_length_c     5.55240
_cell_angle_alpha  89.91257
_cell_angle_beta   118.53272
_cell_angle_gamma  120.20096
_cell_volume       113.25390
_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 0.72780 0.36282 0.09062 1.00000
  Pa2 Pa 0.27220 0.63718 0.90938 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.50000 1.00000
  Al3 Al 0.50000 0.00000 0.50000 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
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