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Li8Hg2Pb3

Alexandria ALEX

Alex-ID: agm003358445 · Space group: R-3m (#166)

Basic Information

Formula
Li8Hg2Pb3
Alex-ID
agm003358445
Elements
3
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
276.33
ų
Cell a
5.6593
Å
Cell b
5.6593
Å
Cell c
10.4849
Å
α angle
74.34
°
β angle
74.34
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li8Hg2Pb3
Li
8.00 · 61.5%
Hg
2.00 · 15.4%
Pb
3.00 · 23.1%

Energy & Stability

Energy above hull
0.1255
eV/atom
Formation energy
-0.1956
eV/atom
Corrected total energy
-29.7009
eV
Raw total energy
-29.7009
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
4.0118
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_139_spg166

Decomposition

Li2Pb Li8Pb3 Li4Hg3Pb

Computed at

2022-02-03 07:38:41.766654

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: agm003358445).

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 agm003358445
data_agm003358445
_cell_length_a     5.65928
_cell_length_b     5.65928
_cell_length_c     10.48493
_cell_angle_alpha  74.34306
_cell_angle_beta   74.34306
_cell_angle_gamma  60.00000
_cell_volume       276.33475
_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 0.71903 0.71903 0.84290 1.00000
  Li2 Li 0.28097 0.28097 0.15710 1.00000
  Li3 Li 0.21943 0.73016 0.32024 1.00000
  Li4 Li 0.73016 0.21943 0.32024 1.00000
  Li5 Li 0.73016 0.73016 0.32024 1.00000
  Li6 Li 0.26984 0.78057 0.67976 1.00000
  Li7 Li 0.78057 0.26984 0.67976 1.00000
  Li8 Li 0.26984 0.26984 0.67976 1.00000
  Hg1 Hg 0.62892 0.62892 0.11325 1.00000
  Hg2 Hg 0.37108 0.37108 0.88675 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.81440 0.81440 0.55679 1.00000
  Pb3 Pb 0.18560 0.18560 0.44321 1.00000
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