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P(HPd2)4

Alexandria ALEX

Alex-ID: agm097947962 · Space group: P1 (#1)

Basic Information

Formula
P(HPd2)4
Alex-ID
agm097947962
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
150.28
ų
Cell a
5.4069
Å
Cell b
5.2813
Å
Cell c
5.6355
Å
α angle
75.07
°
β angle
75.17
°
γ angle
87.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
P(HPd2)4
P
1.00 · 7.7%
H
4.00 · 30.8%
Pd
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0495
eV/atom
Formation energy
-0.2043
eV/atom
Corrected total energy
-62.5670
eV
Raw total energy
-62.5670
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8548
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_152_spg12

Decomposition

PPd6 HPd PPd3

Computed at

2025-06-21 19:03:24

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: agm097947962).

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 agm097947962
data_agm097947962
_cell_length_a     5.40688
_cell_length_b     5.28133
_cell_length_c     5.63548
_cell_angle_alpha  75.06940
_cell_angle_beta   75.16678
_cell_angle_gamma  87.26408
_cell_volume       150.28085
_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
  P1 P 0.49335 0.00750 0.96012 1.00000
  H1 H 0.78801 0.91986 0.39557 1.00000
  H2 H 0.08457 0.45560 0.94667 1.00000
  H3 H 0.08571 0.47075 0.44704 1.00000
  H4 H 0.16397 0.04764 0.55191 1.00000
  Pd1 Pd 0.82161 0.21174 0.07720 1.00000
  Pd2 Pd 0.66345 0.68070 0.24977 1.00000
  Pd3 Pd 0.67375 0.68157 0.74843 1.00000
  Pd4 Pd 0.83267 0.21387 0.57392 1.00000
  Pd5 Pd 0.13927 0.81535 0.34940 1.00000
  Pd6 Pd 0.29942 0.34474 0.17211 1.00000
  Pd7 Pd 0.31189 0.33891 0.67325 1.00000
  Pd8 Pd 0.14232 0.81178 0.85461 1.00000
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