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H2PbF6

Alexandria ALEX

Alex-ID: agm005685317 · Space group: C2/c (#15)

Basic Information

Formula
H2PbF6
Alex-ID
agm005685317
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
253.51
ų
Cell a
5.0152
Å
Cell b
7.2607
Å
Cell c
7.2607
Å
α angle
80.51
°
β angle
79.70
°
γ angle
79.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H2PbF6
H
4.00 · 22.2%
Pb
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0595
eV/atom
Formation energy
-2.0094
eV/atom
Corrected total energy
-73.5912
eV
Raw total energy
-73.5912
eV

Electronic Structure

Indirect band gap
2.3489
eV
Direct band gap
2.3489
eV
DOS at Fermi level
0.0000
Total magnetisation
0.3643
μB

Additional Information

Prototype ID

AB2C6_1186_spg15

Decomposition

PbF4 HF

Computed at

2023-07-07 08:54:42.677232

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: agm005685317).

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 agm005685317
data_agm005685317
_cell_length_a     5.01517
_cell_length_b     7.26068
_cell_length_c     7.26068
_cell_angle_alpha  80.50720
_cell_angle_beta   79.70013
_cell_angle_gamma  79.70016
_cell_volume       253.50966
_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 0.25019 0.65739 0.62937 1.00000
  H2 H 0.24981 0.37063 0.34261 1.00000
  H3 H 0.74981 0.34261 0.37063 1.00000
  H4 H 0.75019 0.62937 0.65739 1.00000
  Pb1 Pb 0.25000 0.13238 0.86762 1.00000
  Pb2 Pb 0.75000 0.86762 0.13238 1.00000
  F1 F 0.42380 0.69929 0.58120 1.00000
  F2 F 0.07620 0.41880 0.30071 1.00000
  F3 F 0.57620 0.30071 0.41880 1.00000
  F4 F 0.92380 0.58120 0.69929 1.00000
  F5 F 0.88197 0.86284 0.37933 1.00000
  F6 F 0.61803 0.62067 0.13716 1.00000
  F7 F 0.11803 0.13716 0.62067 1.00000
  F8 F 0.38197 0.37933 0.86284 1.00000
  F9 F 0.14395 0.83769 0.95323 1.00000
  F10 F 0.35605 0.04677 0.16231 1.00000
  F11 F 0.85605 0.16231 0.04677 1.00000
  F12 F 0.64395 0.95323 0.83769 1.00000
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