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Hg(Cl3F)2

Alexandria ALEX

Alex-ID: agm097793536 · Space group: P1 (#1)

Basic Information

Formula
Hg(Cl3F)2
Alex-ID
agm097793536
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
253.14
ų
Cell a
4.6767
Å
Cell b
4.7342
Å
Cell c
11.5540
Å
α angle
90.81
°
β angle
97.72
°
γ angle
87.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg(Cl3F)2
Hg
1.00 · 11.1%
Cl
6.00 · 66.7%
F
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1381
eV/atom
Formation energy
-0.7720
eV/atom
Corrected total energy
-17.6731
eV
Raw total energy
-17.6731
eV

Electronic Structure

Indirect band gap
1.1109
eV
Direct band gap
1.6002
eV
DOS at Fermi level
-0.0041
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_3712_spg12

Decomposition

HgF2 Cl5F HgCl4

Computed at

2025-04-08 12:18:42

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: agm097793536).

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 agm097793536
data_agm097793536
_cell_length_a     4.67669
_cell_length_b     4.73416
_cell_length_c     11.55396
_cell_angle_alpha  90.81211
_cell_angle_beta   97.71927
_cell_angle_gamma  87.02035
_cell_volume       253.13923
_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 0.54197 0.38109 0.26478 1.00000
  Cl1 Cl 0.38461 0.58066 0.89048 1.00000
  Cl2 Cl 0.31073 0.62646 0.58007 1.00000
  Cl3 Cl 0.01081 0.37311 0.16611 1.00000
  Cl4 Cl 0.12400 0.38887 0.69995 1.00000
  Cl5 Cl 0.57991 0.88105 0.36047 1.00000
  Cl6 Cl 0.66572 0.87230 0.85986 1.00000
  F1 F 0.98332 0.19293 0.83202 1.00000
  F2 F 0.89891 0.20353 0.59626 1.00000
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