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PHPd6

Alexandria ALEX

Alex-ID: agm005802197 · Space group: P-1 (#2)

Basic Information

Formula
PHPd6
Alex-ID
agm005802197
Elements
3
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
221.18
ų
Cell a
7.1405
Å
Cell b
7.2700
Å
Cell c
5.2695
Å
α angle
104.46
°
β angle
98.84
°
γ angle
118.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PHPd6
P
2.00 · 12.5%
H
2.00 · 12.5%
Pd
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0386
eV/atom
Formation energy
-0.2584
eV/atom
Corrected total energy
-83.7473
eV
Raw total energy
-83.7473
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
8.0306
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_614_spg2

Decomposition

PPd6 HPd PPd3

Computed at

2023-07-10 05:55:12.975259

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: agm005802197).

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 agm005802197
data_agm005802197
_cell_length_a     7.14051
_cell_length_b     7.27003
_cell_length_c     5.26955
_cell_angle_alpha  104.45668
_cell_angle_beta   98.84376
_cell_angle_gamma  118.24515
_cell_volume       221.17972
_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 0.95848 0.31027 0.71726 1.00000
  P2 P 0.41648 0.93968 0.09523 1.00000
  H1 H 0.98415 0.85096 0.57764 1.00000
  H2 H 0.39100 0.39909 0.23500 1.00000
  Pd1 Pd 0.06612 0.66988 0.72241 1.00000
  Pd2 Pd 0.86748 0.38030 0.12063 1.00000
  Pd3 Pd 0.68753 0.62503 0.40625 1.00000
  Pd4 Pd 0.24178 0.36562 0.50375 1.00000
  Pd5 Pd 0.96984 0.04570 0.87066 1.00000
  Pd6 Pd 0.13318 0.88439 0.30873 1.00000
  Pd7 Pd 0.50751 0.86973 0.69186 1.00000
  Pd8 Pd 0.60206 0.24636 0.51834 1.00000
  Pd9 Pd 0.77291 0.00364 0.29411 1.00000
  Pd10 Pd 0.40513 0.20428 0.94183 1.00000
  Pd11 Pd 0.68747 0.62499 0.90622 1.00000
  Pd12 Pd 0.30888 0.58007 0.09009 1.00000
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