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Li2PbO3

Alexandria ALEX

Alex-ID: agm005755321 · Space group: Cc (#9)

Basic Information

Formula
Li2PbO3
Alex-ID
agm005755321
Elements
3
Sites
12
Space group
Cc (#9)
Crystal system
monoclinic
Volume
157.28
ų
Cell a
5.7410
Å
Cell b
5.7410
Å
Cell c
5.8348
Å
α angle
100.83
°
β angle
100.83
°
γ angle
118.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2PbO3
Li
4.00 · 33.3%
Pb
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0425
eV/atom
Formation energy
-1.7465
eV/atom
Corrected total energy
-65.7791
eV
Raw total energy
-61.5654
eV

Electronic Structure

Indirect band gap
0.9501
eV
Direct band gap
0.9506
eV
DOS at Fermi level
-0.0454
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_128_spg9

Decomposition

Li2PbO3

Computed at

2023-08-22 07:49:15.996024

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: agm005755321).

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 agm005755321
data_agm005755321
_cell_length_a     5.74105
_cell_length_b     5.74105
_cell_length_c     5.83475
_cell_angle_alpha  100.83184
_cell_angle_beta   100.83180
_cell_angle_gamma  118.44591
_cell_volume       157.27652
_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 0.58785 0.44469 0.00765 1.00000
  Li2 Li 0.75878 0.26844 0.51492 1.00000
  Li3 Li 0.44469 0.58785 0.50765 1.00000
  Li4 Li 0.26844 0.75878 0.01492 1.00000
  Pb1 Pb 0.10423 0.89392 0.49713 1.00000
  Pb2 Pb 0.89392 0.10423 0.99713 1.00000
  O1 O 0.06204 0.22226 0.39211 1.00000
  O2 O 0.22226 0.06204 0.89211 1.00000
  O3 O 0.88525 0.41930 0.88588 1.00000
  O4 O 0.41930 0.88525 0.38588 1.00000
  O5 O 0.53472 0.71355 0.87358 1.00000
  O6 O 0.71355 0.53472 0.37358 1.00000
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