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Pr2Al2Ga3

Alexandria ALEX

Alex-ID: agm009909511 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Al2Ga3
Alex-ID
agm009909511
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
153.61
ų
Cell a
5.8486
Å
Cell b
5.8486
Å
Cell c
6.8516
Å
α angle
71.85
°
β angle
71.85
°
γ angle
44.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Al2Ga3
Pr
2.00 · 28.6%
Al
2.00 · 28.6%
Ga
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0510
eV/atom
Formation energy
-0.5298
eV/atom
Corrected total energy
-29.8554
eV
Raw total energy
-29.8554
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0926
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_28_spg12

Decomposition

PrAl3 PrAlGa2 PrGa2

Computed at

2024-03-22 02:06:00.404703

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: agm009909511).

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 agm009909511
data_agm009909511
_cell_length_a     5.84855
_cell_length_b     5.84855
_cell_length_c     6.85158
_cell_angle_alpha  71.85025
_cell_angle_beta   71.85025
_cell_angle_gamma  44.10169
_cell_volume       153.61317
_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 0.35986 0.35986 0.77914 1.00000
  Pr2 Pr 0.64014 0.64014 0.22086 1.00000
  Al1 Al 0.90475 0.90475 0.41789 1.00000
  Al2 Al 0.09525 0.09525 0.58211 1.00000
  Ga1 Ga 0.66439 0.66439 0.73092 1.00000
  Ga2 Ga 0.00000 0.00000 0.00000 1.00000
  Ga3 Ga 0.33561 0.33561 0.26908 1.00000
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