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Pr3(Al2Pd)2

Alexandria ALEX

Alex-ID: agm005656730 · Space group: C2/m (#12)

Basic Information

Formula
Pr3(Al2Pd)2
Alex-ID
agm005656730
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
210.42
ų
Cell a
4.4008
Å
Cell b
5.9466
Å
Cell c
9.2969
Å
α angle
69.76
°
β angle
76.31
°
γ angle
68.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(Al2Pd)2
Pr
3.00 · 33.3%
Al
4.00 · 44.4%
Pd
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0669
eV/atom
Formation energy
-0.6200
eV/atom
Corrected total energy
-45.2997
eV
Raw total energy
-45.2997
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3379
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_272_spg12

Decomposition

PrAlPd PrAl2

Computed at

2023-06-26 17:17:25.512845

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: agm005656730).

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 agm005656730
data_agm005656730
_cell_length_a     4.40080
_cell_length_b     5.94663
_cell_length_c     9.29687
_cell_angle_alpha  69.76102
_cell_angle_beta   76.30923
_cell_angle_gamma  68.28286
_cell_volume       210.41896
_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 0.39386 0.51813 0.69414 1.00000
  Pr2 Pr 0.00000 0.00000 0.00000 1.00000
  Pr3 Pr 0.60614 0.48187 0.30586 1.00000
  Al1 Al 0.27380 0.38621 0.06619 1.00000
  Al2 Al 0.72620 0.61379 0.93381 1.00000
  Al3 Al 0.14298 0.14807 0.56597 1.00000
  Al4 Al 0.85702 0.85193 0.43403 1.00000
  Pd1 Pd 0.33392 0.02264 0.30953 1.00000
  Pd2 Pd 0.66608 0.97736 0.69047 1.00000
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