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Hg2HF4

Alexandria ALEX

Alex-ID: agm003446563 · Space group: P2_1/m (#11)

Basic Information

Formula
Hg2HF4
Alex-ID
agm003446563
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
198.81
ų
Cell a
5.3853
Å
Cell b
4.7575
Å
Cell c
8.3526
Å
α angle
90.00
°
β angle
111.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg2HF4
Hg
4.00 · 28.6%
H
2.00 · 14.3%
F
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0752
eV/atom
Formation energy
-1.5939
eV/atom
Corrected total energy
-41.6028
eV
Raw total energy
-41.6028
eV

Electronic Structure

Indirect band gap
0.5756
eV
Direct band gap
0.9214
eV
DOS at Fermi level
-0.0250
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1370_spg11

Decomposition

HgF2 HF HgF

Computed at

2022-02-17 17:37:53.634254

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: agm003446563).

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 agm003446563
data_agm003446563
_cell_length_a     5.38533
_cell_length_b     4.75746
_cell_length_c     8.35259
_cell_angle_alpha  90.00000
_cell_angle_beta   111.71272
_cell_angle_gamma  90.00000
_cell_volume       198.81446
_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 0.66011 0.75000 0.99296 1.00000
  Hg2 Hg 0.33989 0.25000 0.00704 1.00000
  Hg3 Hg 0.12543 0.25000 0.38369 1.00000
  Hg4 Hg 0.87457 0.75000 0.61631 1.00000
  H1 H 0.43306 0.75000 0.30349 1.00000
  H2 H 0.56694 0.25000 0.69651 1.00000
  F1 F 0.44837 0.51168 0.30895 1.00000
  F2 F 0.06277 0.75000 0.91056 1.00000
  F3 F 0.93723 0.25000 0.08944 1.00000
  F4 F 0.44837 0.98832 0.30895 1.00000
  F5 F 0.01685 0.25000 0.61417 1.00000
  F6 F 0.55163 0.01168 0.69105 1.00000
  F7 F 0.55163 0.48832 0.69105 1.00000
  F8 F 0.98315 0.75000 0.38583 1.00000
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