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PmPPd2

Alexandria ALEX

Alex-ID: agm005752367 · Space group: Cmcm (#63)

Basic Information

Formula
PmPPd2
Alex-ID
agm005752367
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
300.41
ų
Cell a
4.1945
Å
Cell b
8.3299
Å
Cell c
8.8839
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPPd2
Pm
4.00 · 25.0%
P
4.00 · 25.0%
Pd
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0830
eV/atom
Formation energy
-0.9310
eV/atom
Corrected total energy
-97.0802
eV
Raw total energy
-97.0801
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0152
eV
DOS at Fermi level
8.1282
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7722_spg63

Decomposition

PmPPd Pm3(P3Pd10)2 PmPd3

Computed at

2023-07-14 17:17:38.731306

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: agm005752367).

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 agm005752367
data_agm005752367
_cell_length_a     4.19455
_cell_length_b     8.32994
_cell_length_c     8.88390
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.58259
_cell_volume       300.40670
_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
  Pm1 Pm 0.50000 0.00000 0.50000 1.00000
  Pm2 Pm 0.50000 0.00000 0.00000 1.00000
  Pm3 Pm 0.69999 0.39998 0.25000 1.00000
  Pm4 Pm 0.30001 0.60002 0.75000 1.00000
  P1 P 0.86110 0.72221 0.51203 1.00000
  P2 P 0.13890 0.27779 0.01203 1.00000
  P3 P 0.86110 0.72221 0.98797 1.00000
  P4 P 0.13890 0.27779 0.48797 1.00000
  Pd1 Pd 0.10379 0.20757 0.75000 1.00000
  Pd2 Pd 0.06475 0.12950 0.25000 1.00000
  Pd3 Pd 0.89621 0.79243 0.25000 1.00000
  Pd4 Pd 0.93525 0.87050 0.75000 1.00000
  Pd5 Pd 0.29821 0.59643 0.42372 1.00000
  Pd6 Pd 0.70179 0.40357 0.57629 1.00000
  Pd7 Pd 0.70179 0.40357 0.92371 1.00000
  Pd8 Pd 0.29821 0.59643 0.07629 1.00000
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