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Li4Ag2Pb3

Alexandria ALEX

Alex-ID: agm005607849 · Space group: C2/m (#12)

Basic Information

Formula
Li4Ag2Pb3
Alex-ID
agm005607849
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
187.06
ų
Cell a
4.7460
Å
Cell b
5.7078
Å
Cell c
8.8061
Å
α angle
117.43
°
β angle
90.00
°
γ angle
114.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Ag2Pb3
Li
4.00 · 44.4%
Ag
2.00 · 22.2%
Pb
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0467
eV/atom
Formation energy
-0.1864
eV/atom
Corrected total energy
-26.1600
eV
Raw total energy
-26.1600
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0735
eV
DOS at Fermi level
2.0590
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_664_spg12

Decomposition

Li2AgPb Pb

Computed at

2023-06-27 09:38:39.539333

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: agm005607849).

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 agm005607849
data_agm005607849
_cell_length_a     4.74602
_cell_length_b     5.70776
_cell_length_c     8.80614
_cell_angle_alpha  117.43357
_cell_angle_beta   90.00000
_cell_angle_gamma  114.56666
_cell_volume       187.05924
_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 0.67886 0.35771 0.02566 1.00000
  Li2 Li 0.32114 0.64229 0.97434 1.00000
  Li3 Li 0.95905 0.91810 0.63734 1.00000
  Li4 Li 0.04095 0.08190 0.36266 1.00000
  Ag1 Ag 0.66133 0.32266 0.32908 1.00000
  Ag2 Ag 0.33867 0.67734 0.67092 1.00000
  Pb1 Pb 0.66015 0.32030 0.67831 1.00000
  Pb2 Pb 0.00000 0.00000 0.00000 1.00000
  Pb3 Pb 0.33985 0.67970 0.32169 1.00000
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