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PrAl2

Alexandria ALEX

Alex-ID: agm003201207 · Space group: Fd-3m (#227)

Basic Information

Formula
PrAl2
Alex-ID
agm003201207
Elements
2
Sites
6
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
132.24
ų
Cell a
5.7186
Å
Cell b
5.7186
Å
Cell c
5.7186
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrAl2
Pr
2.00 · 33.3%
Al
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4893
eV/atom
Corrected total energy
-27.4857
eV
Raw total energy
-27.4857
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6646
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2_1_spg227

Decomposition

PrAl2

Computed at

2021-12-02 22:03:44.794420

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: agm003201207).

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 agm003201207
data_agm003201207
_cell_length_a     5.71858
_cell_length_b     5.71858
_cell_length_c     5.71858
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       132.23589
_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 0.75000 0.75000 0.75000 1.00000
  Pr2 Pr 0.50000 0.50000 0.50000 1.00000
  Al1 Al 0.12500 0.12500 0.62500 1.00000
  Al2 Al 0.12500 0.62500 0.12500 1.00000
  Al3 Al 0.12500 0.12500 0.12500 1.00000
  Al4 Al 0.62500 0.12500 0.12500 1.00000
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