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HEAS Data Platform · Materials Science Database

Li3Ag2Pb3

Alexandria ALEX

Alex-ID: agm005575862 · Space group: R32 (#155)

Basic Information

Formula
Li3Ag2Pb3
Alex-ID
agm005575862
Elements
3
Sites
8
Space group
R32 (#155)
Crystal system
trigonal
Volume
172.84
ų
Cell a
5.5703
Å
Cell b
5.5703
Å
Cell c
5.5703
Å
α angle
90.09
°
β angle
90.09
°
γ angle
89.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Ag2Pb3
Li
3.00 · 37.5%
Ag
2.00 · 25.0%
Pb
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0332
eV/atom
Formation energy
-0.1636
eV/atom
Corrected total energy
-23.8782
eV
Raw total energy
-23.8782
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0705
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_223_spg155

Decomposition

LiAg3 Li2AgPb Pb

Computed at

2023-06-05 21:51:24.863762

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: agm005575862).

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 agm005575862
data_agm005575862
_cell_length_a     5.57033
_cell_length_b     5.57033
_cell_length_c     5.57033
_cell_angle_alpha  90.08734
_cell_angle_beta   90.08734
_cell_angle_gamma  89.91267
_cell_volume       172.83878
_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 0.23194 0.76806 0.50000 1.00000
  Li2 Li 0.50000 0.23194 0.23194 1.00000
  Li3 Li 0.76806 0.50000 0.76806 1.00000
  Ag1 Ag 0.26360 0.26360 0.73640 1.00000
  Ag2 Ag 0.73640 0.73640 0.26360 1.00000
  Pb1 Pb 0.26592 0.73408 1.00000 1.00000
  Pb2 Pb 0.00000 0.26592 0.26592 1.00000
  Pb3 Pb 0.73408 1.00000 0.73408 1.00000
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