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LiPb

Alexandria ALEX

Alex-ID: agm004464816 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
LiPb
Alex-ID
agm004464816
Elements
2
Sites
32
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
759.49
ų
Cell a
7.9911
Å
Cell b
8.5281
Å
Cell c
11.1445
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPb
Li
16.00 · 50.0%
Pb
16.00 · 50.0%

Energy & Stability

Energy above hull
0.1578
eV/atom
Formation energy
-0.1003
eV/atom
Corrected total energy
-93.1653
eV
Raw total energy
-93.1653
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
17.2567
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2183_spg70

Decomposition

LiPb

Computed at

2022-05-30 08:37:13.855039

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: agm004464816).

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 agm004464816
data_agm004464816
_cell_length_a     7.99111
_cell_length_b     8.52814
_cell_length_c     11.14446
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       759.48657
_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 0.17557 0.00000 0.00000 1.00000
  Li2 Li 0.82443 0.00000 0.00000 1.00000
  Li3 Li 0.07443 0.75000 0.25000 1.00000
  Li4 Li 0.42557 0.75000 0.25000 1.00000
  Li5 Li 0.17557 0.50000 0.50000 1.00000
  Li6 Li 0.82443 0.50000 0.50000 1.00000
  Li7 Li 0.07443 0.25000 0.75000 1.00000
  Li8 Li 0.42557 0.25000 0.75000 1.00000
  Li9 Li 0.67557 0.00000 0.50000 1.00000
  Li10 Li 0.32443 0.00000 0.50000 1.00000
  Li11 Li 0.57443 0.75000 0.75000 1.00000
  Li12 Li 0.92557 0.75000 0.75000 1.00000
  Li13 Li 0.67557 0.50000 0.00000 1.00000
  Li14 Li 0.32443 0.50000 0.00000 1.00000
  Li15 Li 0.57443 0.25000 0.25000 1.00000
  Li16 Li 0.92557 0.25000 0.25000 1.00000
  Pb1 Pb 0.00000 0.68655 0.00000 1.00000
  Pb2 Pb 0.00000 0.31345 0.00000 1.00000
  Pb3 Pb 0.25000 0.06345 0.25000 1.00000
  Pb4 Pb 0.25000 0.43655 0.25000 1.00000
  Pb5 Pb 0.00000 0.18655 0.50000 1.00000
  Pb6 Pb 0.00000 0.81345 0.50000 1.00000
  Pb7 Pb 0.25000 0.56345 0.75000 1.00000
  Pb8 Pb 0.25000 0.93655 0.75000 1.00000
  Pb9 Pb 0.50000 0.68655 0.50000 1.00000
  Pb10 Pb 0.50000 0.31345 0.50000 1.00000
  Pb11 Pb 0.75000 0.06345 0.75000 1.00000
  Pb12 Pb 0.75000 0.43655 0.75000 1.00000
  Pb13 Pb 0.50000 0.18655 0.00000 1.00000
  Pb14 Pb 0.50000 0.81345 0.00000 1.00000
  Pb15 Pb 0.75000 0.56345 0.25000 1.00000
  Pb16 Pb 0.75000 0.93655 0.25000 1.00000
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