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Li12Cd6Pb

Alexandria ALEX

Alex-ID: agm006118680 · Space group: R-3m (#166)

Basic Information

Formula
Li12Cd6Pb
Alex-ID
agm006118680
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
373.77
ų
Cell a
7.3758
Å
Cell b
7.3758
Å
Cell c
7.3758
Å
α angle
101.39
°
β angle
101.39
°
γ angle
101.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li12Cd6Pb
Li
12.00 · 63.2%
Cd
6.00 · 31.6%
Pb
1.00 · 5.3%

Energy & Stability

Energy above hull
0.0934
eV/atom
Formation energy
-0.1554
eV/atom
Corrected total energy
-35.1678
eV
Raw total energy
-35.1678
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4943
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_25_spg166

Decomposition

Li2Cd Li5Cd4 Li7Pb2

Computed at

2023-08-25 22:22:02.260276

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: agm006118680).

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 agm006118680
data_agm006118680
_cell_length_a     7.37582
_cell_length_b     7.37582
_cell_length_c     7.37582
_cell_angle_alpha  101.38654
_cell_angle_beta   101.38656
_cell_angle_gamma  101.38655
_cell_volume       373.77418
_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 0.58565 0.18233 0.58645 1.00000
  Li2 Li 0.18233 0.58645 0.58565 1.00000
  Li3 Li 0.58645 0.58565 0.18233 1.00000
  Li4 Li 0.41435 0.81767 0.41355 1.00000
  Li5 Li 0.81767 0.41355 0.41435 1.00000
  Li6 Li 0.41355 0.41435 0.81767 1.00000
  Li7 Li 0.25422 0.00039 0.74601 1.00000
  Li8 Li 0.25399 0.74578 0.99961 1.00000
  Li9 Li 0.99961 0.25399 0.74578 1.00000
  Li10 Li 0.74578 0.99961 0.25399 1.00000
  Li11 Li 0.74601 0.25422 0.00039 1.00000
  Li12 Li 0.00039 0.74601 0.25422 1.00000
  Cd1 Cd 0.17191 0.17246 0.44513 1.00000
  Cd2 Cd 0.82754 0.55487 0.82809 1.00000
  Cd3 Cd 0.55487 0.82809 0.82754 1.00000
  Cd4 Cd 0.82809 0.82754 0.55487 1.00000
  Cd5 Cd 0.17246 0.44513 0.17191 1.00000
  Cd6 Cd 0.44513 0.17191 0.17246 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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