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LiAgHgPb

Alexandria ALEX

Alex-ID: agm005184986 · Space group: I-4m2 (#119)

Basic Information

Formula
LiAgHgPb
Alex-ID
agm005184986
Elements
4
Sites
4
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
86.16
ų
Cell a
4.5591
Å
Cell b
4.5590
Å
Cell c
5.2507
Å
α angle
115.72
°
β angle
115.73
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAgHgPb
Li
1.00 · 25.0%
Ag
1.00 · 25.0%
Hg
1.00 · 25.0%
Pb
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0702
eV/atom
Formation energy
-0.0973
eV/atom
Corrected total energy
-9.2237
eV
Raw total energy
-9.2237
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
1.2406
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_59_spg119

Decomposition

LiHg Pb Ag

Computed at

2022-07-10 13:22:10.156943

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: agm005184986).

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 agm005184986
data_agm005184986
_cell_length_a     4.55907
_cell_length_b     4.55898
_cell_length_c     5.25074
_cell_angle_alpha  115.71892
_cell_angle_beta   115.73033
_cell_angle_gamma  90.00000
_cell_volume       86.15521
_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 0.50000 0.49977 0.00001 1.00000
  Ag1 Ag 0.99999 0.00011 0.99998 1.00000
  Hg1 Hg 0.75000 0.25005 0.50001 1.00000
  Pb1 Pb 0.25000 0.75007 0.50001 1.00000
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