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LiHg4F10

Alexandria ALEX

Alex-ID: agm006010677 · Space group: R-3m (#166)

Basic Information

Formula
LiHg4F10
Alex-ID
agm006010677
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
216.86
ų
Cell a
4.1466
Å
Cell b
4.1466
Å
Cell c
14.7585
Å
α angle
81.92
°
β angle
81.92
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiHg4F10
Li
1.00 · 6.7%
Hg
4.00 · 26.7%
F
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0461
eV/atom
Formation energy
-1.7882
eV/atom
Corrected total energy
-44.3855
eV
Raw total energy
-44.3855
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
4.5231
Total magnetisation
1.0983
μB

Additional Information

Prototype ID

AB4C10_8_spg166

Decomposition

LiHg2F6 HgF2

Computed at

2023-08-08 08:09:24.549914

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: agm006010677).

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 agm006010677
data_agm006010677
_cell_length_a     4.14662
_cell_length_b     4.14663
_cell_length_c     14.75854
_cell_angle_alpha  81.92425
_cell_angle_beta   81.92426
_cell_angle_gamma  59.99998
_cell_volume       216.85672
_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 0.00000 1.00000
  Hg1 Hg 0.39461 0.39461 0.81616 1.00000
  Hg2 Hg 0.79826 0.79826 0.60521 1.00000
  Hg3 Hg 0.20174 0.20174 0.39479 1.00000
  Hg4 Hg 0.60539 0.60539 0.18384 1.00000
  F1 F 0.95362 0.95362 0.13913 1.00000
  F2 F 0.14980 0.14980 0.55060 1.00000
  F3 F 0.55438 0.55438 0.33687 1.00000
  F4 F 0.34639 0.34639 0.96084 1.00000
  F5 F 0.74730 0.74730 0.75810 1.00000
  F6 F 0.65361 0.65361 0.03916 1.00000
  F7 F 0.85020 0.85020 0.44940 1.00000
  F8 F 0.25270 0.25270 0.24190 1.00000
  F9 F 0.04638 0.04638 0.86087 1.00000
  F10 F 0.44562 0.44562 0.66313 1.00000
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