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HPdF5

Alexandria ALEX

Alex-ID: agm007357567 · Space group: P-1 (#2)

Basic Information

Formula
HPdF5
Alex-ID
agm007357567
Elements
3
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
186.92
ų
Cell a
5.3446
Å
Cell b
5.4314
Å
Cell c
7.3704
Å
α angle
112.30
°
β angle
105.29
°
γ angle
94.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HPdF5
H
2.00 · 14.3%
Pd
2.00 · 14.3%
F
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0476
eV/atom
Formation energy
-1.5678
eV/atom
Corrected total energy
-53.0205
eV
Raw total energy
-53.0205
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0238
eV
DOS at Fermi level
14.5919
Total magnetisation
0.6357
μB

Additional Information

Prototype ID

ABC5_338_spg15

Decomposition

PdF4 HF

Computed at

2024-03-26 13:14:56.245514

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: agm007357567).

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 agm007357567
data_agm007357567
_cell_length_a     5.34464
_cell_length_b     5.43138
_cell_length_c     7.37039
_cell_angle_alpha  112.30225
_cell_angle_beta   105.28588
_cell_angle_gamma  94.71241
_cell_volume       186.92383
_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
  H1 H 0.73722 0.99454 0.25469 1.00000
  H2 H 0.26278 0.00546 0.74531 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.50000 0.50000 1.00000
  F1 F 0.93372 0.62673 0.77430 1.00000
  F2 F 0.06628 0.37327 0.22570 1.00000
  F3 F 0.31856 0.40766 0.62757 1.00000
  F4 F 0.76185 0.10995 0.81337 1.00000
  F5 F 0.29524 0.13041 0.92075 1.00000
  F6 F 0.20855 0.86350 0.57252 1.00000
  F7 F 0.70476 0.86959 0.07925 1.00000
  F8 F 0.79145 0.13650 0.42748 1.00000
  F9 F 0.23815 0.89005 0.18663 1.00000
  F10 F 0.68144 0.59234 0.37243 1.00000
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