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CaPPd2

Alexandria ALEX

Alex-ID: agm005752322 · Space group: Cmcm (#63)

Basic Information

Formula
CaPPd2
Alex-ID
agm005752322
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
298.90
ų
Cell a
4.2830
Å
Cell b
8.1240
Å
Cell c
8.9051
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPPd2
Ca
4.00 · 25.0%
P
4.00 · 25.0%
Pd
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0688
eV/atom
Formation energy
-0.7964
eV/atom
Corrected total energy
-83.9328
eV
Raw total energy
-83.9328
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0593
eV
DOS at Fermi level
8.0955
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7722_spg63

Decomposition

Ca3(P3Pd10)2 Ca2PPd6 Ca5(PPd)6

Computed at

2023-07-13 07:55:01.788369

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: agm005752322).

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 agm005752322
data_agm005752322
_cell_length_a     4.28301
_cell_length_b     8.12401
_cell_length_c     8.90514
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.28390
_cell_volume       298.89753
_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
  Ca1 Ca 0.50000 0.00000 0.50000 1.00000
  Ca2 Ca 0.50000 0.00000 0.00000 1.00000
  Ca3 Ca 0.70842 0.41684 0.25000 1.00000
  Ca4 Ca 0.29158 0.58316 0.75000 1.00000
  P1 P 0.86010 0.72019 0.50313 1.00000
  P2 P 0.13990 0.27981 0.00313 1.00000
  P3 P 0.86010 0.72019 0.99687 1.00000
  P4 P 0.13990 0.27981 0.49687 1.00000
  Pd1 Pd 0.09426 0.18852 0.75000 1.00000
  Pd2 Pd 0.08094 0.16188 0.25000 1.00000
  Pd3 Pd 0.90574 0.81148 0.25000 1.00000
  Pd4 Pd 0.91906 0.83812 0.75000 1.00000
  Pd5 Pd 0.29775 0.59551 0.43558 1.00000
  Pd6 Pd 0.70225 0.40449 0.56442 1.00000
  Pd7 Pd 0.70225 0.40449 0.93558 1.00000
  Pd8 Pd 0.29775 0.59551 0.06442 1.00000
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