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Pr(P2Pd3)2

Alexandria ALEX

Alex-ID: agm003662489 · Space group: I-42m (#121)

Basic Information

Formula
Pr(P2Pd3)2
Alex-ID
agm003662489
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
189.90
ų
Cell a
6.3694
Å
Cell b
6.3694
Å
Cell c
6.3694
Å
α angle
95.09
°
β angle
117.11
°
γ angle
117.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(P2Pd3)2
Pr
1.00 · 9.1%
P
4.00 · 36.4%
Pd
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0974
eV/atom
Formation energy
-0.5989
eV/atom
Corrected total energy
-64.1685
eV
Raw total energy
-64.1685
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6056
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

P3Pd7 Pr7P12Pd17 P2Pd

Computed at

2022-04-08 12:35:38.587253

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: agm003662489).

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 agm003662489
data_agm003662489
_cell_length_a     6.36943
_cell_length_b     6.36943
_cell_length_c     6.36943
_cell_angle_alpha  95.08776
_cell_angle_beta   117.10736
_cell_angle_gamma  117.10736
_cell_volume       189.89912
_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 0.00000 0.00000 0.00000 1.00000
  P1 P 1.00000 0.15163 0.57847 1.00000
  P2 P 0.57315 0.42153 0.42153 1.00000
  P3 P 1.00000 0.57847 0.15163 1.00000
  P4 P 0.42685 0.84837 0.84837 1.00000
  Pd1 Pd 0.00000 0.78876 0.48954 1.00000
  Pd2 Pd 0.00000 0.48954 0.78876 1.00000
  Pd3 Pd 0.70078 0.21124 0.21124 1.00000
  Pd4 Pd 0.50000 0.00000 0.50000 1.00000
  Pd5 Pd 0.29922 0.51046 0.51046 1.00000
  Pd6 Pd 0.50000 0.50000 0.00000 1.00000
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