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HgPb2F6

Alexandria ALEX

Alex-ID: agm003485643 · Space group: P4_2/mnm (#136)

Basic Information

Formula
HgPb2F6
Alex-ID
agm003485643
Elements
3
Sites
18
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
357.68
ų
Cell a
5.5427
Å
Cell b
5.5427
Å
Cell c
11.6427
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgPb2F6
Hg
2.00 · 11.1%
Pb
4.00 · 22.2%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0341
eV/atom
Formation energy
-2.3421
eV/atom
Corrected total energy
-74.7599
eV
Raw total energy
-74.7599
eV

Electronic Structure

Indirect band gap
2.5238
eV
Direct band gap
2.6285
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_24_spg136

Decomposition

HgPbF4 PbF2

Computed at

2022-02-24 13:34:47.091834

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: agm003485643).

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 agm003485643
data_agm003485643
_cell_length_a     5.54267
_cell_length_b     5.54267
_cell_length_c     11.64274
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       357.67883
_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
  Hg1 Hg 0.50000 0.50000 0.00000 1.00000
  Hg2 Hg 0.00000 0.00000 0.50000 1.00000
  Pb1 Pb 0.50000 0.50000 0.33326 1.00000
  Pb2 Pb 0.50000 0.50000 0.66674 1.00000
  Pb3 Pb 0.00000 0.00000 0.16674 1.00000
  Pb4 Pb 0.00000 0.00000 0.83326 1.00000
  F1 F 0.68610 0.68610 0.16430 1.00000
  F2 F 0.68610 0.68610 0.83570 1.00000
  F3 F 0.70704 0.70704 0.50000 1.00000
  F4 F 0.79296 0.20704 0.00000 1.00000
  F5 F 0.81390 0.18610 0.33570 1.00000
  F6 F 0.81390 0.18610 0.66430 1.00000
  F7 F 0.18610 0.81390 0.33570 1.00000
  F8 F 0.18610 0.81390 0.66430 1.00000
  F9 F 0.20704 0.79296 0.00000 1.00000
  F10 F 0.29296 0.29296 0.50000 1.00000
  F11 F 0.31390 0.31390 0.16430 1.00000
  F12 F 0.31390 0.31390 0.83570 1.00000
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