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HgF2

Alexandria ALEX

Alex-ID: agm073364136 · Space group: P-1 (#2)

Basic Information

Formula
HgF2
Alex-ID
agm073364136
Elements
2
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
169.79
ų
Cell a
3.7230
Å
Cell b
6.4251
Å
Cell c
7.3091
Å
α angle
96.05
°
β angle
102.30
°
γ angle
90.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgF2
Hg
3.00 · 33.3%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0286
eV/atom
Formation energy
-1.6768
eV/atom
Corrected total energy
-24.6974
eV
Raw total energy
-24.6974
eV

Electronic Structure

Indirect band gap
1.3928
eV
Direct band gap
1.3928
eV
DOS at Fermi level
-0.0002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_7606_spg12

Decomposition

HgF2

Computed at

2025-01-04 05:01:27

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: agm073364136).

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 agm073364136
data_agm073364136
_cell_length_a     3.72297
_cell_length_b     6.42509
_cell_length_c     7.30906
_cell_angle_alpha  96.05240
_cell_angle_beta   102.30329
_cell_angle_gamma  90.40837
_cell_volume       169.78957
_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 0.72062 0.74911 0.23313 1.00000
  Hg2 Hg 0.44454 0.99877 0.67265 1.00000
  Hg3 Hg 0.99727 0.49969 0.79361 1.00000
  F1 F 0.12593 0.54444 0.13667 1.00000
  F2 F 0.01501 0.14096 0.84210 1.00000
  F3 F 0.42630 0.35745 0.62422 1.00000
  F4 F 0.31530 0.95380 0.32957 1.00000
  F5 F 0.90518 0.76463 0.57398 1.00000
  F6 F 0.53751 0.73387 0.89229 1.00000
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