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LiPbO2

Alexandria ALEX

Alex-ID: agm005707465 · Space group: P-1 (#2)

Basic Information

Formula
LiPbO2
Alex-ID
agm005707465
Elements
3
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
234.98
ų
Cell a
6.1245
Å
Cell b
6.3857
Å
Cell c
6.8078
Å
α angle
92.32
°
β angle
62.19
°
γ angle
93.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPbO2
Li
4.00 · 25.0%
Pb
4.00 · 25.0%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0498
eV/atom
Formation energy
-1.6638
eV/atom
Corrected total energy
-88.7756
eV
Raw total energy
-83.1573
eV

Electronic Structure

Indirect band gap
0.9196
eV
Direct band gap
1.1070
eV
DOS at Fermi level
-0.0351
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_532_spg14

Decomposition

Pb3O4 Li4PbO4

Computed at

2023-07-12 06:21:08.719069

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: agm005707465).

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 agm005707465
data_agm005707465
_cell_length_a     6.12454
_cell_length_b     6.38568
_cell_length_c     6.80775
_cell_angle_alpha  92.31727
_cell_angle_beta   62.19212
_cell_angle_gamma  93.75774
_cell_volume       234.97893
_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 0.68559 0.32925 0.10820 1.00000
  Li2 Li 0.30458 0.81975 0.36184 1.00000
  Li3 Li 0.31441 0.67075 0.89180 1.00000
  Li4 Li 0.69542 0.18025 0.63816 1.00000
  Pb1 Pb 0.79300 0.86365 0.92436 1.00000
  Pb2 Pb 0.77851 0.63311 0.45568 1.00000
  Pb3 Pb 0.20700 0.13635 0.07564 1.00000
  Pb4 Pb 0.22149 0.36689 0.54432 1.00000
  O1 O 0.54603 0.58163 0.28483 1.00000
  O2 O 0.09253 0.78584 0.17925 1.00000
  O3 O 0.41124 0.12649 0.28995 1.00000
  O4 O 0.45397 0.41837 0.71517 1.00000
  O5 O 0.90747 0.21416 0.82075 1.00000
  O6 O 0.95545 0.32651 0.37783 1.00000
  O7 O 0.04455 0.67349 0.62217 1.00000
  O8 O 0.58876 0.87351 0.71005 1.00000
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