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HgPbF3

Alexandria ALEX

Alex-ID: agm002147648 · Space group: P1 (#1)

Basic Information

Formula
HgPbF3
Alex-ID
agm002147648
Elements
3
Sites
5
Space group
P1 (#1)
Crystal system
triclinic
Volume
93.48
ų
Cell a
3.7296
Å
Cell b
4.4771
Å
Cell c
5.8711
Å
α angle
84.18
°
β angle
106.43
°
γ angle
89.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgPbF3
Pb
1.00 · 20.0%
Hg
1.00 · 20.0%
F
3.00 · 60.0%

Energy & Stability

Energy above hull
0.2439
eV/atom
Formation energy
-1.9379
eV/atom
Corrected total energy
-18.0206
eV
Raw total energy
-18.0206
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0105
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_721_spg1

Decomposition

PbF2 HgF

Computed at

2018-05-24 01:21:31

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: agm002147648).

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 agm002147648
data_agm002147648
_cell_length_a     3.72965
_cell_length_b     4.47711
_cell_length_c     5.87111
_cell_angle_alpha  84.17797
_cell_angle_beta   106.42993
_cell_angle_gamma  89.56162
_cell_volume       93.48011
_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
  Pb1 Pb 0.92885 0.96029 0.14111 1.00000
  Hg1 Hg 0.65790 0.43052 0.66191 1.00000
  F1 F 0.02208 0.48264 0.34847 1.00000
  F2 F 0.55284 0.95584 0.41867 1.00000
  F3 F 0.33821 0.73070 0.93985 1.00000
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