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Li5HgPb6

Alexandria ALEX

Alex-ID: agm006108488 · Space group: Cmmm (#65)

Basic Information

Formula
Li5HgPb6
Alex-ID
agm006108488
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
286.75
ų
Cell a
5.1088
Å
Cell b
7.4009
Å
Cell c
8.0026
Å
α angle
90.00
°
β angle
71.39
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5HgPb6
Pb
6.00 · 50.0%
Hg
1.00 · 8.3%
Li
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0351
eV/atom
Formation energy
-0.1947
eV/atom
Corrected total energy
-34.5165
eV
Raw total energy
-34.5164
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4938
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Li4Hg3Pb Pb LiPb

Computed at

2023-08-30 10:27:57.728919

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: agm006108488).

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 agm006108488
data_agm006108488
_cell_length_a     5.10885
_cell_length_b     7.40087
_cell_length_c     8.00256
_cell_angle_alpha  90.00000
_cell_angle_beta   71.38540
_cell_angle_gamma  90.00002
_cell_volume       286.74747
_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
  Pb1 Pb 0.82838 0.74652 0.34323 1.00000
  Pb2 Pb 0.82838 0.25348 0.34323 1.00000
  Pb3 Pb 0.50001 0.26006 0.00000 1.00000
  Pb4 Pb 0.49999 0.73994 1.00000 1.00000
  Pb5 Pb 0.17162 0.74652 0.65677 1.00000
  Pb6 Pb 0.17162 0.25348 0.65677 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Li1 Li 0.66200 0.50000 0.67600 1.00000
  Li2 Li 0.33757 1.00000 0.32487 1.00000
  Li3 Li 0.00000 0.50000 0.00000 1.00000
  Li4 Li 0.66243 0.00000 0.67513 1.00000
  Li5 Li 0.33800 0.50000 0.32400 1.00000
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