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H2PdF6

Alexandria ALEX

Alex-ID: agm007288052 · Space group: C2/c (#15)

Basic Information

Formula
H2PdF6
Alex-ID
agm007288052
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
258.66
ų
Cell a
5.2525
Å
Cell b
5.2525
Å
Cell c
10.2010
Å
α angle
84.94
°
β angle
95.06
°
γ angle
68.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H2PdF6
H
4.00 · 22.2%
Pd
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0344
eV/atom
Formation energy
-1.6400
eV/atom
Corrected total energy
-69.9117
eV
Raw total energy
-69.9117
eV

Electronic Structure

Indirect band gap
0.6423
eV
Direct band gap
0.6487
eV
DOS at Fermi level
-1.2362
Total magnetisation
0.1018
μB

Additional Information

Prototype ID

AB2C6_2072_spg15

Decomposition

PdF4 HF

Computed at

2025-05-27 15:38:57

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: agm007288052).

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 agm007288052
data_agm007288052
_cell_length_a     5.25249
_cell_length_b     5.25249
_cell_length_c     10.20104
_cell_angle_alpha  84.94418
_cell_angle_beta   95.05582
_cell_angle_gamma  68.52258
_cell_volume       258.66192
_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 0.07591 0.57560 0.25096 1.00000
  H2 H 0.57560 0.07591 0.24904 1.00000
  H3 H 0.92409 0.42440 0.74904 1.00000
  H4 H 0.42440 0.92409 0.75096 1.00000
  Pd1 Pd 0.57526 0.57526 0.25000 1.00000
  Pd2 Pd 0.42474 0.42474 0.75000 1.00000
  F1 F 0.40356 0.74917 0.39539 1.00000
  F2 F 0.74917 0.40356 0.10461 1.00000
  F3 F 0.59644 0.25083 0.60461 1.00000
  F4 F 0.25083 0.59644 0.89539 1.00000
  F5 F 0.46542 0.05405 0.83096 1.00000
  F6 F 0.05405 0.46542 0.66904 1.00000
  F7 F 0.53458 0.94595 0.16904 1.00000
  F8 F 0.94595 0.53458 0.33096 1.00000
  F9 F 0.20307 0.61677 0.17103 1.00000
  F10 F 0.61677 0.20307 0.32897 1.00000
  F11 F 0.79693 0.38323 0.82897 1.00000
  F12 F 0.38323 0.79693 0.67103 1.00000
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