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Hg2PbF6

Alexandria ALEX

Alex-ID: agm005649507 · Space group: P-31m (#162)

Alexandria Database API

Basic Information

Formula
Hg2PbF6
Alex-ID
agm005649507
Elements
3
Sites
9
Space group
P-31m (#162)
Crystal system
trigonal
Volume
165.80
ų
Cell a
5.0590
Å
Cell b
6.1517
Å
Cell c
6.1517
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg2PbF6
Hg
2.00 · 22.2%
Pb
1.00 · 11.1%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0232
eV/atom
Formation energy
-2.0251
eV/atom
Corrected total energy
-31.1792
eV
Raw total energy
-31.1792
eV

Electronic Structure

Indirect band gap
1.9812
eV
Direct band gap
2.5174
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_4_spg162

Decomposition

Hg2PbF6

Computed at

2023-07-07 02:52:54.993680

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: agm005649507).

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 agm005649507
data_agm005649507
_cell_length_a     5.05895
_cell_length_b     6.15167
_cell_length_c     6.15167
_cell_angle_alpha  120.00030
_cell_angle_beta   89.99987
_cell_angle_gamma  89.99988
_cell_volume       165.79694
_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 0.66667 0.33333 1.00000
  Hg2 Hg 0.50000 0.33333 0.66667 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  F1 F 0.73205 0.66291 0.66291 1.00000
  F2 F 0.26795 0.66290 1.00000 1.00000
  F3 F 0.26795 1.00000 0.66290 1.00000
  F4 F 0.73205 0.33710 0.00000 1.00000
  F5 F 0.26795 0.33709 0.33709 1.00000
  F6 F 0.73205 0.00000 0.33710 1.00000
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