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Li6GaHg12

Alexandria ALEX

Alex-ID: agm003691069 · Space group: R-3 (#148)

Basic Information

Formula
Li6GaHg12
Alex-ID
agm003691069
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
406.08
ų
Cell a
7.4097
Å
Cell b
7.4097
Å
Cell c
7.4097
Å
α angle
91.97
°
β angle
91.97
°
γ angle
91.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li6GaHg12
Li
6.00 · 31.6%
Ga
1.00 · 5.3%
Hg
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0313
eV/atom
Formation energy
-0.1828
eV/atom
Corrected total energy
-22.3173
eV
Raw total energy
-22.3173
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3339
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_24_spg148

Decomposition

Li2Ga7 Hg LiHg

Computed at

2022-04-13 00:15:16.353396

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: agm003691069).

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 agm003691069
data_agm003691069
_cell_length_a     7.40966
_cell_length_b     7.40966
_cell_length_c     7.40966
_cell_angle_alpha  91.96873
_cell_angle_beta   91.96873
_cell_angle_gamma  91.96873
_cell_volume       406.07612
_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 0.71415 0.88478 0.26339 1.00000
  Li2 Li 0.73661 0.28585 0.11522 1.00000
  Li3 Li 0.11522 0.73661 0.28585 1.00000
  Li4 Li 0.28585 0.11522 0.73661 1.00000
  Li5 Li 0.26339 0.71415 0.88478 1.00000
  Li6 Li 0.88478 0.26339 0.71415 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.79974 0.55239 0.44082 1.00000
  Hg2 Hg 0.44082 0.79974 0.55239 1.00000
  Hg3 Hg 0.55239 0.44082 0.79974 1.00000
  Hg4 Hg 0.20026 0.44761 0.55918 1.00000
  Hg5 Hg 0.55918 0.20026 0.44761 1.00000
  Hg6 Hg 0.44761 0.55918 0.20026 1.00000
  Hg7 Hg 0.00422 0.14069 0.36236 1.00000
  Hg8 Hg 0.85931 0.63764 0.99578 1.00000
  Hg9 Hg 0.63764 0.99578 0.85931 1.00000
  Hg10 Hg 0.99578 0.85931 0.63764 1.00000
  Hg11 Hg 0.14069 0.36236 0.00422 1.00000
  Hg12 Hg 0.36236 0.00422 0.14069 1.00000
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