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Li3(AgPb2)2

Alexandria ALEX

Alex-ID: agm005659785 · Space group: C2/m (#12)

Basic Information

Formula
Li3(AgPb2)2
Alex-ID
agm005659785
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
205.89
ų
Cell a
4.4855
Å
Cell b
7.2522
Å
Cell c
7.0254
Å
α angle
107.09
°
β angle
108.62
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3(AgPb2)2
Li
3.00 · 33.3%
Ag
2.00 · 22.2%
Pb
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0563
eV/atom
Formation energy
-0.1186
eV/atom
Corrected total energy
-27.3450
eV
Raw total energy
-27.3450
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3688
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_899_spg2

Decomposition

LiAg3 Li2AgPb Pb

Computed at

2023-06-27 09:35:55.149758

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: agm005659785).

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 agm005659785
data_agm005659785
_cell_length_a     4.48548
_cell_length_b     7.25215
_cell_length_c     7.02538
_cell_angle_alpha  107.09459
_cell_angle_beta   108.61661
_cell_angle_gamma  90.00001
_cell_volume       205.89198
_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 0.11620 0.67314 0.23240 1.00000
  Li2 Li 0.88380 0.32686 0.76760 1.00000
  Li3 Li 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.67533 0.00739 0.35067 1.00000
  Ag2 Ag 0.32467 0.99261 0.64933 1.00000
  Pb1 Pb 0.46384 0.69590 0.92769 1.00000
  Pb2 Pb 0.22506 0.31165 0.45012 1.00000
  Pb3 Pb 0.53616 0.30410 0.07231 1.00000
  Pb4 Pb 0.77494 0.68835 0.54988 1.00000
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