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Pr2AlPd6

Alexandria ALEX

Alex-ID: agm017332372 · Space group: C2/m (#12)

Basic Information

Formula
Pr2AlPd6
Alex-ID
agm017332372
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
172.44
ų
Cell a
5.7811
Å
Cell b
5.7811
Å
Cell c
6.1368
Å
α angle
77.64
°
β angle
77.64
°
γ angle
60.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2AlPd6
Pr
2.00 · 22.2%
Al
1.00 · 11.1%
Pd
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0292
eV/atom
Formation energy
-0.8079
eV/atom
Corrected total energy
-51.7419
eV
Raw total energy
-51.7419
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8015
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_305_spg2

Decomposition

PrAl2Pd5 Pr4AlPd12 PrAlPd2

Computed at

2024-11-01 12:30:52.433319

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: agm017332372).

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 agm017332372
data_agm017332372
_cell_length_a     5.78109
_cell_length_b     5.78109
_cell_length_c     6.13676
_cell_angle_alpha  77.63941
_cell_angle_beta   77.63941
_cell_angle_gamma  60.19822
_cell_volume       172.43865
_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 0.64154 0.64154 0.16694 1.00000
  Pr2 Pr 0.35846 0.35846 0.83306 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.87430 0.39115 0.68900 1.00000
  Pd2 Pd 0.87767 0.87767 0.69426 1.00000
  Pd3 Pd 0.39115 0.87430 0.68900 1.00000
  Pd4 Pd 0.12570 0.60885 0.31100 1.00000
  Pd5 Pd 0.12233 0.12233 0.30574 1.00000
  Pd6 Pd 0.60885 0.12570 0.31100 1.00000
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