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Hg(C2F3)2

Alexandria ALEX

Alex-ID: agm005508667 · Space group: P-1 (#2)

Basic Information

Formula
Hg(C2F3)2
Alex-ID
agm005508667
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
181.76
ų
Cell a
7.1672
Å
Cell b
5.2007
Å
Cell c
6.0328
Å
α angle
72.35
°
β angle
64.17
°
γ angle
65.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg(C2F3)2
C
4.00 · 36.4%
F
6.00 · 54.5%
Hg
1.00 · 9.1%

Energy & Stability

Energy above hull
0.4718
eV/atom
Formation energy
-1.0310
eV/atom
Corrected total energy
-57.1203
eV
Raw total energy
-57.1203
eV

Electronic Structure

Indirect band gap
3.6502
eV
Direct band gap
3.9173
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_168_spg2

Decomposition

CF4 C HgF

Computed at

2023-03-15 10:40:59.184725

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: agm005508667).

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 agm005508667
data_agm005508667
_cell_length_a     7.16717
_cell_length_b     5.20070
_cell_length_c     6.03280
_cell_angle_alpha  72.35257
_cell_angle_beta   64.17166
_cell_angle_gamma  65.22269
_cell_volume       181.76117
_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
  C1 C 0.18736 0.60283 0.13395 1.00000
  C2 C 0.81264 0.39717 0.86605 1.00000
  C3 C 0.25987 0.54835 0.31899 1.00000
  C4 C 0.74013 0.45165 0.68101 1.00000
  F1 F 0.24385 0.37042 0.02407 1.00000
  F2 F 0.75615 0.62958 0.97593 1.00000
  F3 F 0.37880 0.29232 0.40560 1.00000
  F4 F 0.62120 0.70768 0.59440 1.00000
  F5 F 0.22030 0.75105 0.44322 1.00000
  F6 F 0.77970 0.24895 0.55678 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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