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Li(PbO2)3

Alexandria ALEX

Alex-ID: agm005994260 · Space group: R3 (#146)

Basic Information

Formula
Li(PbO2)3
Alex-ID
agm005994260
Elements
3
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
145.11
ų
Cell a
5.7161
Å
Cell b
5.7161
Å
Cell c
6.0983
Å
α angle
62.05
°
β angle
62.05
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(PbO2)3
Li
1.00 · 10.0%
Pb
3.00 · 30.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0208
eV/atom
Formation energy
-1.4538
eV/atom
Corrected total energy
-57.3260
eV
Raw total energy
-53.1122
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0080
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_417_spg146

Decomposition

Pb3O4 PbO2 Li2PbO3

Computed at

2023-09-17 06:44:46

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: agm005994260).

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 agm005994260
data_agm005994260
_cell_length_a     5.71606
_cell_length_b     5.71606
_cell_length_c     6.09831
_cell_angle_alpha  62.05269
_cell_angle_beta   62.05270
_cell_angle_gamma  60.00001
_cell_volume       145.10672
_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 0.86925 0.86925 0.39226 1.00000
  Pb1 Pb 0.35196 0.35196 0.94412 1.00000
  Pb2 Pb 0.64460 0.64460 0.06620 1.00000
  Pb3 Pb 0.14193 0.14193 0.57422 1.00000
  O1 O 0.95401 0.54528 0.24592 1.00000
  O2 O 0.25478 0.95402 0.24592 1.00000
  O3 O 0.54528 0.25478 0.24592 1.00000
  O4 O 0.04918 0.45243 0.76181 1.00000
  O5 O 0.73658 0.04918 0.76181 1.00000
  O6 O 0.45243 0.73658 0.76181 1.00000
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