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Li2Hg8Pb

Alexandria ALEX

Alex-ID: agm005849232 · Space group: P-1 (#2)

Basic Information

Formula
Li2Hg8Pb
Alex-ID
agm005849232
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
268.11
ų
Cell a
6.1650
Å
Cell b
6.3994
Å
Cell c
7.5809
Å
α angle
98.57
°
β angle
113.74
°
γ angle
93.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Hg8Pb
Li
2.00 · 18.2%
Hg
8.00 · 72.7%
Pb
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0536
eV/atom
Formation energy
-0.0682
eV/atom
Corrected total energy
-11.1735
eV
Raw total energy
-11.1735
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0604
eV
DOS at Fermi level
3.0595
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_1754_spg2

Decomposition

LiHg Pb Hg

Computed at

2023-10-20 17:41:25

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: agm005849232).

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 agm005849232
data_agm005849232
_cell_length_a     6.16498
_cell_length_b     6.39940
_cell_length_c     7.58087
_cell_angle_alpha  98.56579
_cell_angle_beta   113.73632
_cell_angle_gamma  93.76964
_cell_volume       268.10516
_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 0.86753 0.73083 0.52706 1.00000
  Li2 Li 0.13247 0.26917 0.47294 1.00000
  Hg1 Hg 0.84689 0.45612 0.14785 1.00000
  Hg2 Hg 0.58307 0.59292 0.73599 1.00000
  Hg3 Hg 0.74466 0.16522 0.58612 1.00000
  Hg4 Hg 0.25534 0.83478 0.41388 1.00000
  Hg5 Hg 0.41693 0.40708 0.26401 1.00000
  Hg6 Hg 0.15311 0.54388 0.85215 1.00000
  Hg7 Hg 0.60300 0.88646 0.17407 1.00000
  Hg8 Hg 0.39700 0.11354 0.82593 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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