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HgClF

Alexandria ALEX

Alex-ID: agm080238877 · Space group: I-4 (#82)

Basic Information

Formula
HgClF
Alex-ID
agm080238877
Elements
3
Sites
12
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
343.18
ų
Cell a
8.0026
Å
Cell b
8.0026
Å
Cell c
8.0026
Å
α angle
123.20
°
β angle
123.20
°
γ angle
84.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgClF
Hg
4.00 · 33.3%
Cl
4.00 · 33.3%
F
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0159
eV/atom
Formation energy
-1.3299
eV/atom
Corrected total energy
-28.1005
eV
Raw total energy
-28.1005
eV

Electronic Structure

Indirect band gap
2.5507
eV
Direct band gap
2.5779
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_118_spg70

Decomposition

HgCl2 HgF2

Computed at

2025-02-04 14:53:29

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: agm080238877).

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 agm080238877
data_agm080238877
_cell_length_a     8.00256
_cell_length_b     8.00256
_cell_length_c     8.00256
_cell_angle_alpha  123.19668
_cell_angle_beta   123.19668
_cell_angle_gamma  84.54698
_cell_volume       343.17824
_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 0.08366 0.87467 0.72385 1.00000
  Hg2 Hg 0.15082 0.35981 0.27615 1.00000
  Hg3 Hg 0.12533 0.84918 0.20899 1.00000
  Hg4 Hg 0.64019 0.91634 0.79101 1.00000
  Cl1 Cl 0.87484 0.66979 0.28801 1.00000
  Cl2 Cl 0.38177 0.58682 0.71199 1.00000
  Cl3 Cl 0.33021 0.61823 0.20505 1.00000
  Cl4 Cl 0.41318 0.12516 0.79495 1.00000
  F1 F 0.96353 0.07624 0.23929 1.00000
  F2 F 0.83695 0.72424 0.76071 1.00000
  F3 F 0.92376 0.16305 0.88729 1.00000
  F4 F 0.27576 0.03647 0.11271 1.00000
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