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Pr2P4Pd5

Alexandria ALEX

Alex-ID: agm003366176 · Space group: Fmmm (#69)

Basic Information

Formula
Pr2P4Pd5
Alex-ID
agm003366176
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
202.12
ų
Cell a
5.7329
Å
Cell b
5.8553
Å
Cell c
7.4766
Å
α angle
79.18
°
β angle
67.46
°
γ angle
60.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2P4Pd5
Pr
2.00 · 18.2%
P
4.00 · 36.4%
Pd
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1992
eV/atom
Formation energy
-0.7327
eV/atom
Corrected total energy
-65.2308
eV
Raw total energy
-65.2308
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0295
eV
DOS at Fermi level
4.1664
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_154_spg69

Decomposition

Pr(PPd)2 Pr7P12Pd17 P2Pd

Computed at

2022-02-05 11:56:55.820697

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: agm003366176).

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 agm003366176
data_agm003366176
_cell_length_a     5.73288
_cell_length_b     5.85526
_cell_length_c     7.47656
_cell_angle_alpha  79.18209
_cell_angle_beta   67.45617
_cell_angle_gamma  60.68904
_cell_volume       202.11685
_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 0.85382 0.00000 0.29235 1.00000
  Pr2 Pr 0.14618 0.00000 0.70765 1.00000
  P1 P 0.47935 0.30128 0.74002 1.00000
  P2 P 0.52065 0.69872 0.25998 1.00000
  P3 P 0.21937 0.30128 0.25998 1.00000
  P4 P 0.78063 0.69872 0.74002 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.50000 0.00000 1.00000
  Pd3 Pd 0.50000 0.50000 0.00000 1.00000
  Pd4 Pd 0.25000 0.50000 0.50000 1.00000
  Pd5 Pd 0.75000 0.50000 0.50000 1.00000
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