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H6PbF12

Alexandria ALEX

Alex-ID: agm006116682 · Space group: R-3 (#148)

Basic Information

Formula
H6PbF12
Alex-ID
agm006116682
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
302.77
ų
Cell a
8.5738
Å
Cell b
8.5737
Å
Cell c
8.5737
Å
α angle
46.50
°
β angle
46.50
°
γ angle
46.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H6PbF12
H
6.00 · 31.6%
Pb
1.00 · 5.3%
F
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0840
eV/atom
Formation energy
-1.7144
eV/atom
Corrected total energy
-72.7674
eV
Raw total energy
-72.7674
eV

Electronic Structure

Indirect band gap
0.0006
eV
Direct band gap
0.0006
eV
DOS at Fermi level
8.3353
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB6C12_133_spg148

Decomposition

HF8 PbF4 HF

Computed at

2023-07-12 17:15:42.202693

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: agm006116682).

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 agm006116682
data_agm006116682
_cell_length_a     8.57376
_cell_length_b     8.57372
_cell_length_c     8.57372
_cell_angle_alpha  46.49752
_cell_angle_beta   46.49738
_cell_angle_gamma  46.49729
_cell_volume       302.77389
_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 0.03967 0.10166 0.55418 1.00000
  H2 H 0.89834 0.44582 0.96033 1.00000
  H3 H 0.44582 0.96033 0.89834 1.00000
  H4 H 0.96033 0.89834 0.44582 1.00000
  H5 H 0.10166 0.55418 0.03967 1.00000
  H6 H 0.55418 0.03967 0.10166 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  F1 F 0.53098 0.05387 0.82429 1.00000
  F2 F 0.05387 0.82429 0.53098 1.00000
  F3 F 0.82429 0.53098 0.05387 1.00000
  F4 F 0.46902 0.94613 0.17571 1.00000
  F5 F 0.94613 0.17571 0.46902 1.00000
  F6 F 0.17571 0.46902 0.94613 1.00000
  F7 F 0.15975 0.01589 0.66452 1.00000
  F8 F 0.33548 0.84025 0.98411 1.00000
  F9 F 0.98411 0.33549 0.84025 1.00000
  F10 F 0.84025 0.98411 0.33548 1.00000
  F11 F 0.66452 0.15975 0.01589 1.00000
  F12 F 0.01589 0.66451 0.15975 1.00000
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