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LiHgF4

Alexandria ALEX

Alex-ID: agm005755031 · Space group: P2_1/c (#14)

Basic Information

Formula
LiHgF4
Alex-ID
agm005755031
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
180.18
ų
Cell a
3.6703
Å
Cell b
5.5871
Å
Cell c
8.7869
Å
α angle
90.25
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiHgF4
Li
2.00 · 16.7%
Hg
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0531
eV/atom
Formation energy
-1.9710
eV/atom
Corrected total energy
-39.5656
eV
Raw total energy
-39.5656
eV

Electronic Structure

Indirect band gap
0.3852
eV
Direct band gap
0.4947
eV
DOS at Fermi level
1.1090
Total magnetisation
2.0175
μB

Additional Information

Prototype ID

ABC4_151_spg14

Decomposition

LiHgF4

Computed at

2023-07-29 00:48:36.440354

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: agm005755031).

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 agm005755031
data_agm005755031
_cell_length_a     3.67026
_cell_length_b     5.58713
_cell_length_c     8.78686
_cell_angle_alpha  90.25203
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       180.18363
_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 0.00000 0.00000 0.50000 1.00000
  Li2 Li 0.50000 0.50000 0.00000 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
  F1 F 0.58599 0.17081 0.39166 1.00000
  F2 F 0.08599 0.32919 0.10834 1.00000
  F3 F 0.41401 0.82919 0.60834 1.00000
  F4 F 0.91401 0.67081 0.89166 1.00000
  F5 F 0.92088 0.69063 0.38690 1.00000
  F6 F 0.42088 0.80937 0.11310 1.00000
  F7 F 0.07912 0.30937 0.61310 1.00000
  F8 F 0.57912 0.19063 0.88690 1.00000
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