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Pr2AlGa5

Alexandria ALEX

Alex-ID: agm003479042 · Space group: I4mm (#107)

Basic Information

Formula
Pr2AlGa5
Alex-ID
agm003479042
Elements
3
Sites
8
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
170.54
ų
Cell a
6.2184
Å
Cell b
6.2184
Å
Cell c
6.2184
Å
α angle
90.35
°
β angle
119.80
°
γ angle
119.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2AlGa5
Pr
2.00 · 25.0%
Al
1.00 · 12.5%
Ga
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0982
eV/atom
Formation energy
-0.4677
eV/atom
Corrected total energy
-32.2015
eV
Raw total energy
-32.2015
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2239
eV
DOS at Fermi level
3.0565
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_414_spg107

Decomposition

PrAlGa2 PrGa3

Computed at

2022-02-20 09:00:14.105632

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: agm003479042).

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 agm003479042
data_agm003479042
_cell_length_a     6.21840
_cell_length_b     6.21840
_cell_length_c     6.21840
_cell_angle_alpha  90.34723
_cell_angle_beta   119.79973
_cell_angle_gamma  119.79973
_cell_volume       170.53930
_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 0.50000 0.27885 0.77885 1.00000
  Pr2 Pr 0.50000 0.77885 0.27885 1.00000
  Al1 Al 1.00000 0.81826 0.81826 1.00000
  Ga1 Ga 0.46095 0.75887 0.75887 1.00000
  Ga2 Ga 0.00000 0.75887 0.29792 1.00000
  Ga3 Ga 0.00000 0.29792 0.75887 1.00000
  Ga4 Ga 0.53905 0.29792 0.29792 1.00000
  Ga5 Ga 0.00000 0.23250 0.23250 1.00000
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