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HgH2F4

Alexandria ALEX

Alex-ID: agm076364633 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
HgH2F4
Alex-ID
agm076364633
Elements
3
Sites
21
Space group
P-1 (#2)
Crystal system
triclinic
Volume
310.82
ų
Cell a
5.1618
Å
Cell b
7.4199
Å
Cell c
8.3952
Å
α angle
85.32
°
β angle
82.25
°
γ angle
77.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgH2F4
Hg
3.00 · 14.3%
H
6.00 · 28.6%
F
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0241
eV/atom
Formation energy
-1.7818
eV/atom
Corrected total energy
-74.9856
eV
Raw total energy
-74.9856
eV

Electronic Structure

Indirect band gap
2.3751
eV
Direct band gap
2.3751
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6159_spg2

Decomposition

HgF2 HF

Computed at

2025-02-26 12:47:24

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: agm076364633).

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 agm076364633
data_agm076364633
_cell_length_a     5.16177
_cell_length_b     7.41987
_cell_length_c     8.39519
_cell_angle_alpha  85.32034
_cell_angle_beta   82.24762
_cell_angle_gamma  77.70304
_cell_volume       310.82014
_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 0.50000 0.50000 1.00000
  Hg2 Hg 0.00000 0.50000 0.00000 1.00000
  Hg3 Hg 0.50000 0.00000 0.50000 1.00000
  H1 H 0.24632 0.27575 0.25541 1.00000
  H2 H 0.75368 0.72425 0.74459 1.00000
  H3 H 0.03905 0.87074 0.34540 1.00000
  H4 H 0.96095 0.12926 0.65460 1.00000
  H5 H 0.44303 0.60540 0.15623 1.00000
  H6 H 0.55697 0.39460 0.84377 1.00000
  F1 F 0.27265 0.30036 0.40513 1.00000
  F2 F 0.72735 0.69964 0.59487 1.00000
  F3 F 0.26228 0.80227 0.42744 1.00000
  F4 F 0.73772 0.19773 0.57256 1.00000
  F5 F 0.27032 0.66588 0.10413 1.00000
  F6 F 0.72968 0.33412 0.89587 1.00000
  F7 F 0.12864 0.07125 0.70416 1.00000
  F8 F 0.87136 0.92875 0.29584 1.00000
  F9 F 0.77350 0.75423 0.85991 1.00000
  F10 F 0.22650 0.24577 0.14009 1.00000
  F11 F 0.65718 0.53222 0.22312 1.00000
  F12 F 0.34282 0.46778 0.77688 1.00000
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