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LiHg2F6

Alexandria ALEX

Alex-ID: agm097628091 · Space group: P1 (#1)

Basic Information

Formula
LiHg2F6
Alex-ID
agm097628091
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
129.18
ų
Cell a
3.9430
Å
Cell b
4.0729
Å
Cell c
8.1280
Å
α angle
96.59
°
β angle
94.84
°
γ angle
90.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiHg2F6
Li
1.00 · 11.1%
Hg
2.00 · 22.2%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0375
eV/atom
Formation energy
-1.8827
eV/atom
Corrected total energy
-28.1036
eV
Raw total energy
-28.1036
eV

Electronic Structure

Indirect band gap
0.2024
eV
Direct band gap
0.4282
eV
DOS at Fermi level
1.6680
Total magnetisation
0.9913
μB

Additional Information

Prototype ID

AB2C6_696_spg121

Decomposition

LiHg2F6

Computed at

2025-04-07 01:27:11

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: agm097628091).

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 agm097628091
data_agm097628091
_cell_length_a     3.94296
_cell_length_b     4.07292
_cell_length_c     8.12800
_cell_angle_alpha  96.59198
_cell_angle_beta   94.83967
_cell_angle_gamma  90.52580
_cell_volume       129.18171
_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
  Li1 Li 0.68722 0.54395 0.70548 1.00000
  Hg1 Hg 0.23294 0.10728 0.93853 1.00000
  Hg2 Hg 0.72997 0.85962 0.31996 1.00000
  F1 F 0.30652 0.71534 0.14101 1.00000
  F2 F 0.66626 0.47424 0.46723 1.00000
  F3 F 0.70188 0.05690 0.77930 1.00000
  F4 F 0.17890 0.98620 0.46629 1.00000
  F5 F 0.20340 0.55941 0.79494 1.00000
  F6 F 0.79291 0.19707 0.13726 1.00000
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