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Li12Bi7Pb2

Alexandria ALEX

Alex-ID: agm005668353 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Li12Bi7Pb2
Alex-ID
agm005668353
Elements
3
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
495.51
ų
Cell a
3.5407
Å
Cell b
12.7121
Å
Cell c
12.7121
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li12Bi7Pb2
Li
12.00 · 57.1%
Bi
7.00 · 33.3%
Pb
2.00 · 9.5%

Energy & Stability

Energy above hull
0.0237
eV/atom
Formation energy
-0.3923
eV/atom
Corrected total energy
-65.7885
eV
Raw total energy
-65.7885
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2537
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7C12_15_spg174

Decomposition

Li2Bi LiBi Pb

Computed at

2023-06-21 07:46:51.216614

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: agm005668353).

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 agm005668353
data_agm005668353
_cell_length_a     3.54071
_cell_length_b     12.71212
_cell_length_c     12.71212
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       495.51483
_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 0.50000 0.87743 0.59265 1.00000
  Li2 Li 0.50000 0.71523 0.12257 1.00000
  Li3 Li 0.50000 0.40735 0.28477 1.00000
  Li4 Li 0.50000 0.25734 0.81336 1.00000
  Li5 Li 0.50000 0.55601 0.74266 1.00000
  Li6 Li 0.50000 0.18664 0.44399 1.00000
  Li7 Li 0.00000 0.07844 0.57962 1.00000
  Li8 Li 0.00000 0.50118 0.92156 1.00000
  Li9 Li 0.00000 0.42038 0.49882 1.00000
  Li10 Li 0.00000 0.78892 0.74444 1.00000
  Li11 Li 0.00000 0.95552 0.21108 1.00000
  Li12 Li 0.00000 0.25556 0.04448 1.00000
  Bi1 Bi 0.00000 0.33333 0.66667 1.00000
  Bi2 Bi 0.00000 0.04755 0.79512 1.00000
  Bi3 Bi 0.00000 0.74757 0.95245 1.00000
  Bi4 Bi 0.00000 0.20488 0.25243 1.00000
  Bi5 Bi 0.50000 0.62211 0.53960 1.00000
  Bi6 Bi 0.50000 0.91749 0.37789 1.00000
  Bi7 Bi 0.50000 0.46040 0.08251 1.00000
  Pb1 Pb 0.50000 0.00000 0.00000 1.00000
  Pb2 Pb 0.00000 0.66667 0.33333 1.00000
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