Navigation

HEAS Data Platform · Materials Science Database

LiCuPbO2

Alexandria ALEX

Alex-ID: agm004993418 · Space group: P2/c (#13)

Basic Information

Formula
LiCuPbO2
Alex-ID
agm004993418
Elements
4
Sites
10
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
139.09
ų
Cell a
4.4786
Å
Cell b
5.5391
Å
Cell c
5.7927
Å
α angle
104.55
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCuPbO2
Li
2.00 · 20.0%
Cu
2.00 · 20.0%
Pb
2.00 · 20.0%
O
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1491
eV/atom
Formation energy
-1.2863
eV/atom
Corrected total energy
-52.2601
eV
Raw total energy
-49.4510
eV

Electronic Structure

Indirect band gap
0.5857
eV
Direct band gap
0.9398
eV
DOS at Fermi level
-0.0046
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_91_spg13

Decomposition

LiCuO PbO

Computed at

2022-07-04 12:46:05.313282

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: agm004993418).

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 agm004993418
data_agm004993418
_cell_length_a     4.47859
_cell_length_b     5.53912
_cell_length_c     5.79271
_cell_angle_alpha  104.55346
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       139.09162
_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 0.48261 0.00000 0.25000 1.00000
  Li2 Li 0.51739 0.00000 0.75000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.50000 1.00000
  Pb1 Pb 0.28001 0.50000 0.75000 1.00000
  Pb2 Pb 0.71999 0.50000 0.25000 1.00000
  O1 O 0.68345 0.77547 0.95907 1.00000
  O2 O 0.68345 0.22453 0.54093 1.00000
  O3 O 0.31655 0.77547 0.45907 1.00000
  O4 O 0.31655 0.22453 0.04093 1.00000
Get direct link