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LiHg2BiPb

Alexandria ALEX

Alex-ID: agm005015570 · Space group: I4mm (#107)

Basic Information

Formula
LiHg2BiPb
Alex-ID
agm005015570
Elements
4
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
135.78
ų
Cell a
4.2426
Å
Cell b
4.2426
Å
Cell c
8.1183
Å
α angle
105.15
°
β angle
105.15
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiHg2BiPb
Li
1.00 · 20.0%
Hg
2.00 · 40.0%
Bi
1.00 · 20.0%
Pb
1.00 · 20.0%

Energy & Stability

Energy above hull
0.1072
eV/atom
Formation energy
-0.0453
eV/atom
Corrected total energy
-10.4517
eV
Raw total energy
-10.4517
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1521
eV
DOS at Fermi level
2.1382
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

Li4HgBi3 Pb Bi Hg

Computed at

2022-07-04 12:05:49.530012

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: agm005015570).

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 agm005015570
data_agm005015570
_cell_length_a     4.24257
_cell_length_b     4.24257
_cell_length_c     8.11829
_cell_angle_alpha  105.14702
_cell_angle_beta   105.14702
_cell_angle_gamma  90.00000
_cell_volume       135.78128
_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 0.89500 0.89500 0.79000 1.00000
  Hg1 Hg 0.76741 0.26741 0.53482 1.00000
  Hg2 Hg 0.26741 0.76741 0.53482 1.00000
  Bi1 Bi 0.48105 0.48105 0.96211 1.00000
  Pb1 Pb 0.08913 0.08913 0.17825 1.00000
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