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HgF2

Alexandria ALEX

Alex-ID: agm017171786 · Space group: Pnnm (#58)

Basic Information

Formula
HgF2
Alex-ID
agm017171786
Elements
2
Sites
18
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
326.26
ų
Cell a
6.3450
Å
Cell b
5.0218
Å
Cell c
12.0414
Å
α angle
90.00
°
β angle
121.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgF2
Hg
6.00 · 33.3%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0292
eV/atom
Formation energy
-1.6763
eV/atom
Corrected total energy
-49.3849
eV
Raw total energy
-49.3849
eV

Electronic Structure

Indirect band gap
0.8946
eV
Direct band gap
0.8946
eV
DOS at Fermi level
-0.0380
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_8312_spg58

Decomposition

HgF2

Computed at

2025-03-03 08:04:54

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: agm017171786).

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 agm017171786
data_agm017171786
_cell_length_a     6.34505
_cell_length_b     5.02175
_cell_length_c     12.04144
_cell_angle_alpha  90.00000
_cell_angle_beta   121.75139
_cell_angle_gamma  90.00000
_cell_volume       326.25798
_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 0.00000 0.50000 0.50000 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
  Hg3 Hg 0.68146 0.50150 0.68126 1.00000
  Hg4 Hg 0.31854 0.00150 0.81874 1.00000
  Hg5 Hg 0.68146 0.99850 0.18126 1.00000
  Hg6 Hg 0.31854 0.49850 0.31874 1.00000
  F1 F 0.33731 0.23236 0.16986 1.00000
  F2 F 0.99799 0.23441 0.83093 1.00000
  F3 F 0.66719 0.30124 0.50078 1.00000
  F4 F 0.33281 0.80124 0.99922 1.00000
  F5 F 0.00201 0.73441 0.66907 1.00000
  F6 F 0.66269 0.73236 0.33014 1.00000
  F7 F 0.66269 0.76764 0.83014 1.00000
  F8 F 0.00201 0.76559 0.16907 1.00000
  F9 F 0.33281 0.69876 0.49922 1.00000
  F10 F 0.66719 0.19876 0.00078 1.00000
  F11 F 0.99799 0.26559 0.33093 1.00000
  F12 F 0.33731 0.26764 0.66986 1.00000
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