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Pr3Pd5

Alexandria ALEX

Alex-ID: agm010158962 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Pr3Pd5
Alex-ID
agm010158962
Elements
2
Sites
32
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
704.59
ų
Cell a
6.0109
Å
Cell b
10.0373
Å
Cell c
11.6782
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Pd5
Pr
12.00 · 37.5%
Pd
20.00 · 62.5%

Energy & Stability

Energy above hull
0.0173
eV/atom
Formation energy
-0.7739
eV/atom
Corrected total energy
-186.0284
eV
Raw total energy
-186.0284
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0231
eV
DOS at Fermi level
17.0324
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_375_spg62

Decomposition

Pr3Pd5

Computed at

2024-11-02 19:22:22.669069

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: agm010158962).

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 agm010158962
data_agm010158962
_cell_length_a     6.01093
_cell_length_b     10.03733
_cell_length_c     11.67820
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       704.58857
_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 0.60808 0.75000 0.56398 1.00000
  Pr2 Pr 0.89192 0.75000 0.06398 1.00000
  Pr3 Pr 0.39192 0.25000 0.43602 1.00000
  Pr4 Pr 0.10808 0.25000 0.93602 1.00000
  Pr5 Pr 0.12829 0.00441 0.64956 1.00000
  Pr6 Pr 0.37171 0.49559 0.14956 1.00000
  Pr7 Pr 0.87171 0.50441 0.35044 1.00000
  Pr8 Pr 0.62829 0.99559 0.85044 1.00000
  Pr9 Pr 0.87171 0.99559 0.35044 1.00000
  Pr10 Pr 0.62829 0.50441 0.85044 1.00000
  Pr11 Pr 0.12829 0.49559 0.64956 1.00000
  Pr12 Pr 0.37171 0.00441 0.14956 1.00000
  Pd1 Pd 0.41428 0.75000 0.01300 1.00000
  Pd2 Pd 0.08572 0.75000 0.51300 1.00000
  Pd3 Pd 0.58572 0.25000 0.98700 1.00000
  Pd4 Pd 0.91428 0.25000 0.48700 1.00000
  Pd5 Pd 0.35109 0.75000 0.77599 1.00000
  Pd6 Pd 0.14891 0.75000 0.27599 1.00000
  Pd7 Pd 0.64891 0.25000 0.22401 1.00000
  Pd8 Pd 0.85109 0.25000 0.72401 1.00000
  Pd9 Pd 0.89267 0.75000 0.77026 1.00000
  Pd10 Pd 0.60733 0.75000 0.27026 1.00000
  Pd11 Pd 0.10733 0.25000 0.22974 1.00000
  Pd12 Pd 0.39267 0.25000 0.72974 1.00000
  Pd13 Pd 0.13071 0.94711 0.90910 1.00000
  Pd14 Pd 0.36929 0.55289 0.40910 1.00000
  Pd15 Pd 0.86929 0.44711 0.09090 1.00000
  Pd16 Pd 0.63071 0.05289 0.59090 1.00000
  Pd17 Pd 0.86929 0.05289 0.09090 1.00000
  Pd18 Pd 0.63071 0.44711 0.59090 1.00000
  Pd19 Pd 0.13071 0.55289 0.90910 1.00000
  Pd20 Pd 0.36929 0.94711 0.40910 1.00000
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