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HPdF6

Alexandria ALEX

Alex-ID: agm005809479 · Space group: C2/m (#12)

Basic Information

Formula
HPdF6
Alex-ID
agm005809479
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
109.55
ų
Cell a
5.4713
Å
Cell b
5.1264
Å
Cell c
5.1264
Å
α angle
61.21
°
β angle
75.43
°
γ angle
104.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HPdF6
H
1.00 · 12.5%
Pd
1.00 · 12.5%
F
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0027
eV/atom
Formation energy
-1.4791
eV/atom
Corrected total energy
-28.7885
eV
Raw total energy
-28.7885
eV

Electronic Structure

Indirect band gap
0.0080
eV
Direct band gap
0.0080
eV
DOS at Fermi level
5.0672
Total magnetisation
1.0711
μB

Additional Information

Prototype ID

ABC6_604_spg12

Decomposition

HPdF6

Computed at

2023-07-10 02:13:34.584299

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: agm005809479).

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 agm005809479
data_agm005809479
_cell_length_a     5.47130
_cell_length_b     5.12643
_cell_length_c     5.12643
_cell_angle_alpha  61.21111
_cell_angle_beta   75.42520
_cell_angle_gamma  104.57480
_cell_volume       109.54619
_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 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
  F1 F 0.76356 0.92899 0.07101 1.00000
  F2 F 0.27824 0.69758 0.60569 1.00000
  F3 F 0.23644 0.07101 0.92899 1.00000
  F4 F 0.72176 0.60569 0.69758 1.00000
  F5 F 0.72176 0.30242 0.39431 1.00000
  F6 F 0.27824 0.39431 0.30242 1.00000
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