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Li4(HgPb)3

Alexandria ALEX

Alex-ID: agm005682087 · Space group: I-43d (#220)

Alexandria Database API

Basic Information

Formula
Li4(HgPb)3
Alex-ID
agm005682087
Elements
3
Sites
20
Space group
I-43d (#220)
Crystal system
cubic
Volume
487.68
ų
Cell a
8.5886
Å
Cell b
8.5886
Å
Cell c
8.5886
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4(HgPb)3
Li
8.00 · 40.0%
Hg
6.00 · 30.0%
Pb
6.00 · 30.0%

Energy & Stability

Energy above hull
0.1146
eV/atom
Formation energy
-0.1446
eV/atom
Corrected total energy
-42.6176
eV
Raw total energy
-42.6176
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6145
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_1_spg220

Decomposition

Li4Hg3Pb Pb

Computed at

2023-06-29 08:38:34.590166

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: agm005682087).

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 agm005682087
data_agm005682087
_cell_length_a     8.58856
_cell_length_b     8.58856
_cell_length_c     8.58856
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       487.68423
_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 1.00000 1.00000 0.29310 1.00000
  Li2 Li 0.50000 0.29310 0.50000 1.00000
  Li3 Li 0.70690 0.20690 0.20690 1.00000
  Li4 Li 1.00000 1.00000 0.79310 1.00000
  Li5 Li 0.79310 0.50000 1.00000 1.00000
  Li6 Li 0.50000 0.79310 0.50000 1.00000
  Li7 Li 0.29310 0.50000 1.00000 1.00000
  Li8 Li 0.20690 0.70690 0.70690 1.00000
  Hg1 Hg 0.12500 0.75000 0.37500 1.00000
  Hg2 Hg 0.37500 0.25000 0.12500 1.00000
  Hg3 Hg 0.62500 0.87500 0.25000 1.00000
  Hg4 Hg 0.87500 0.62500 0.75000 1.00000
  Hg5 Hg 0.25000 0.37500 0.62500 1.00000
  Hg6 Hg 0.75000 0.12500 0.87500 1.00000
  Pb1 Pb 0.62500 0.75000 0.87500 1.00000
  Pb2 Pb 0.87500 0.25000 0.62500 1.00000
  Pb3 Pb 0.12500 0.37500 0.25000 1.00000
  Pb4 Pb 0.37500 0.12500 0.75000 1.00000
  Pb5 Pb 0.25000 0.87500 0.12500 1.00000
  Pb6 Pb 0.75000 0.62500 0.37500 1.00000
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