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Pr2P2Pd

Alexandria ALEX

Alex-ID: agm003403602 · Space group: C2/m (#12)

Basic Information

Formula
Pr2P2Pd
Alex-ID
agm003403602
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
220.77
ų
Cell a
4.1767
Å
Cell b
5.8810
Å
Cell c
9.9531
Å
α angle
77.54
°
β angle
77.89
°
γ angle
69.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2P2Pd
Pr
4.00 · 40.0%
P
4.00 · 40.0%
Pd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1551
eV/atom
Formation energy
-1.1930
eV/atom
Corrected total energy
-63.0906
eV
Raw total energy
-63.0906
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0352
eV
DOS at Fermi level
4.7101
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1401_spg12

Decomposition

Pr2P2Pd

Computed at

2022-02-11 17:50:17.984297

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: agm003403602).

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 agm003403602
data_agm003403602
_cell_length_a     4.17666
_cell_length_b     5.88097
_cell_length_c     9.95314
_cell_angle_alpha  77.53724
_cell_angle_beta   77.88841
_cell_angle_gamma  69.20044
_cell_volume       220.77073
_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 0.69878 0.24832 0.35412 1.00000
  Pr2 Pr 0.90746 0.28092 0.90416 1.00000
  Pr3 Pr 0.30122 0.75168 0.64588 1.00000
  Pr4 Pr 0.09254 0.71908 0.09584 1.00000
  P1 P 0.04011 0.33351 0.58626 1.00000
  P2 P 0.65857 0.81679 0.86606 1.00000
  P3 P 0.95989 0.66649 0.41374 1.00000
  P4 P 0.34143 0.18321 0.13394 1.00000
  Pd1 Pd 0.57315 0.17480 0.67889 1.00000
  Pd2 Pd 0.42685 0.82520 0.32111 1.00000
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