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Pr2Al3Pd

Alexandria ALEX

Alex-ID: agm017333625 · Space group: Cm (#8)

Basic Information

Formula
Pr2Al3Pd
Alex-ID
agm017333625
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
135.28
ų
Cell a
5.7866
Å
Cell b
5.7866
Å
Cell c
7.6143
Å
α angle
50.96
°
β angle
129.04
°
γ angle
133.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Al3Pd
Pr
2.00 · 33.3%
Al
3.00 · 50.0%
Pd
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0277
eV/atom
Formation energy
-0.6098
eV/atom
Corrected total energy
-29.6564
eV
Raw total energy
-29.6564
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3987
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_139_spg8

Decomposition

PrAlPd PrAl2

Computed at

2025-04-13 14:56:26

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: agm017333625).

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 agm017333625
data_agm017333625
_cell_length_a     5.78662
_cell_length_b     5.78662
_cell_length_c     7.61431
_cell_angle_alpha  50.96381
_cell_angle_beta   129.03619
_cell_angle_gamma  133.14817
_cell_volume       135.28005
_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 0.55313 0.44687 0.30081 1.00000
  Pr2 Pr 0.43933 0.56067 0.68723 1.00000
  Al1 Al 0.85070 0.14930 0.29517 1.00000
  Al2 Al 0.82958 0.17042 0.89987 1.00000
  Al3 Al 0.16367 0.83633 0.08856 1.00000
  Pd1 Pd 0.16314 0.83686 0.72835 1.00000
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