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Li12Ag5Pb2

Alexandria ALEX

Alex-ID: agm003370385 · Space group: C2/m (#12)

Basic Information

Formula
Li12Ag5Pb2
Alex-ID
agm003370385
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
392.66
ų
Cell a
5.9873
Å
Cell b
8.1991
Å
Cell c
8.9149
Å
α angle
104.38
°
β angle
90.00
°
γ angle
111.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li12Ag5Pb2
Li
12.00 · 63.2%
Ag
5.00 · 26.3%
Pb
2.00 · 10.5%

Energy & Stability

Energy above hull
0.2150
eV/atom
Formation energy
-0.0509
eV/atom
Corrected total energy
-45.6064
eV
Raw total energy
-45.6064
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2966
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_42_spg12

Decomposition

Li7Pb2 LiAg

Computed at

2022-02-07 01:51:04.929053

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: agm003370385).

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 agm003370385
data_agm003370385
_cell_length_a     5.98725
_cell_length_b     8.19912
_cell_length_c     8.91486
_cell_angle_alpha  104.37646
_cell_angle_beta   90.00000
_cell_angle_gamma  111.41468
_cell_volume       392.66180
_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 0.89334 0.78668 0.18953 1.00000
  Li2 Li 0.03736 0.60045 0.88726 1.00000
  Li3 Li 0.56309 0.60045 0.88726 1.00000
  Li4 Li 0.08847 0.66738 0.42226 1.00000
  Li5 Li 0.57891 0.66738 0.42226 1.00000
  Li6 Li 0.49059 0.98117 0.65638 1.00000
  Li7 Li 0.50941 0.01883 0.34362 1.00000
  Li8 Li 0.91153 0.33262 0.57774 1.00000
  Li9 Li 0.42109 0.33262 0.57774 1.00000
  Li10 Li 0.96264 0.39955 0.11274 1.00000
  Li11 Li 0.43691 0.39955 0.11274 1.00000
  Li12 Li 0.10666 0.21332 0.81047 1.00000
  Ag1 Ag 0.32053 0.64105 0.66853 1.00000
  Ag2 Ag 0.35242 0.70484 0.14662 1.00000
  Ag3 Ag 0.00000 0.00000 0.50000 1.00000
  Ag4 Ag 0.64758 0.29516 0.85338 1.00000
  Ag5 Ag 0.67947 0.35895 0.33147 1.00000
  Pb1 Pb 0.74881 0.00000 1.00000 1.00000
  Pb2 Pb 0.25119 1.00000 0.00000 1.00000
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