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Li(HgPb2)6

Alexandria ALEX

Alex-ID: agm006117136 · Space group: R-3 (#148)

Basic Information

Formula
Li(HgPb2)6
Alex-ID
agm006117136
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
548.25
ų
Cell a
9.1195
Å
Cell b
9.1195
Å
Cell c
9.1195
Å
α angle
111.00
°
β angle
111.00
°
γ angle
111.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(HgPb2)6
Li
1.00 · 5.3%
Hg
6.00 · 31.6%
Pb
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0537
eV/atom
Formation energy
0.0184
eV/atom
Corrected total energy
-48.2290
eV
Raw total energy
-48.2290
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4529
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_30_spg148

Decomposition

LiHg Pb Hg

Computed at

2023-08-26 00:11:40.097260

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: agm006117136).

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 agm006117136
data_agm006117136
_cell_length_a     9.11954
_cell_length_b     9.11953
_cell_length_c     9.11953
_cell_angle_alpha  111.00250
_cell_angle_beta   111.00253
_cell_angle_gamma  111.00251
_cell_volume       548.25372
_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 0.21043 0.30691 0.45574 1.00000
  Hg2 Hg 0.69309 0.54426 0.78957 1.00000
  Hg3 Hg 0.54426 0.78957 0.69309 1.00000
  Hg4 Hg 0.78957 0.69309 0.54426 1.00000
  Hg5 Hg 0.30691 0.45574 0.21043 1.00000
  Hg6 Hg 0.45574 0.21043 0.30691 1.00000
  Pb1 Pb 0.38650 0.07558 0.59040 1.00000
  Pb2 Pb 0.07558 0.59040 0.38650 1.00000
  Pb3 Pb 0.59040 0.38650 0.07558 1.00000
  Pb4 Pb 0.61350 0.92442 0.40960 1.00000
  Pb5 Pb 0.92442 0.40960 0.61350 1.00000
  Pb6 Pb 0.40960 0.61350 0.92442 1.00000
  Pb7 Pb 0.10102 0.15104 0.73802 1.00000
  Pb8 Pb 0.26198 0.89898 0.84896 1.00000
  Pb9 Pb 0.84896 0.26198 0.89898 1.00000
  Pb10 Pb 0.89898 0.84896 0.26198 1.00000
  Pb11 Pb 0.73802 0.10102 0.15104 1.00000
  Pb12 Pb 0.15104 0.73802 0.10102 1.00000
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