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PrAl2Ga

Alexandria ALEX

Alex-ID: agm003633554 · Space group: R-3m (#166)

Basic Information

Formula
PrAl2Ga
Alex-ID
agm003633554
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
285.99
ų
Cell a
6.6955
Å
Cell b
6.6955
Å
Cell c
6.6955
Å
α angle
99.57
°
β angle
99.57
°
γ angle
99.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrAl2Ga
Pr
3.00 · 25.0%
Al
6.00 · 50.0%
Ga
3.00 · 25.0%

Energy & Stability

Energy above hull
0.4806
eV/atom
Formation energy
-0.0172
eV/atom
Corrected total energy
-46.1200
eV
Raw total energy
-46.1200
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5253
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7590_spg166

Decomposition

PrAl3 PrAlGa2

Computed at

2022-04-14 02:30:42.738378

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: agm003633554).

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 agm003633554
data_agm003633554
_cell_length_a     6.69548
_cell_length_b     6.69548
_cell_length_c     6.69548
_cell_angle_alpha  99.57219
_cell_angle_beta   99.57219
_cell_angle_gamma  99.57219
_cell_volume       285.98974
_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
  Pr1 Pr 0.32645 0.32645 0.32645 1.00000
  Pr2 Pr 0.67355 0.67355 0.67355 1.00000
  Pr3 Pr 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.50000 0.23372 0.76628 1.00000
  Al2 Al 0.76628 0.50000 0.23372 1.00000
  Al3 Al 0.23372 0.76628 0.50000 1.00000
  Al4 Al 0.50000 0.76628 0.23372 1.00000
  Al5 Al 0.76628 0.23372 0.50000 1.00000
  Al6 Al 0.23372 0.50000 0.76628 1.00000
  Ga1 Ga 0.00000 0.00000 0.50000 1.00000
  Ga2 Ga 0.00000 0.50000 0.00000 1.00000
  Ga3 Ga 0.50000 0.00000 0.00000 1.00000
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