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LiPb

Alexandria ALEX

Alex-ID: agm003200523 · Space group: Cm (#8)

Basic Information

Formula
LiPb
Alex-ID
agm003200523
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
143.50
ų
Cell a
5.4029
Å
Cell b
5.4029
Å
Cell c
7.0900
Å
α angle
72.10
°
β angle
72.10
°
γ angle
47.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPb
Li
3.00 · 50.0%
Pb
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0575
eV/atom
Formation energy
-0.2007
eV/atom
Corrected total energy
-18.0707
eV
Raw total energy
-18.0707
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1236
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_47_spg8

Decomposition

LiPb

Computed at

2021-12-03 02:34:14.351000

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: agm003200523).

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 agm003200523
data_agm003200523
_cell_length_a     5.40286
_cell_length_b     5.40286
_cell_length_c     7.08998
_cell_angle_alpha  72.09872
_cell_angle_beta   72.09872
_cell_angle_gamma  47.39705
_cell_volume       143.49829
_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 0.31036 0.31036 0.40530 1.00000
  Li2 Li 0.63827 0.63827 0.71168 1.00000
  Li3 Li 0.63783 0.63783 0.21659 1.00000
  Pb1 Pb 0.95894 0.95894 0.09102 1.00000
  Pb2 Pb 0.98723 0.98723 0.53076 1.00000
  Pb3 Pb 0.30070 0.30070 0.87798 1.00000
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