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Cu(PbO2)2

Alexandria ALEX

Alex-ID: agm003449653 · Space group: Cmmm (#65)

Basic Information

Formula
Cu(PbO2)2
Alex-ID
agm003449653
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
207.25
ų
Cell a
6.4411
Å
Cell b
6.4411
Å
Cell c
6.2988
Å
α angle
90.00
°
β angle
90.00
°
γ angle
127.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu(PbO2)2
Cu
2.00 · 14.3%
Pb
4.00 · 28.6%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2145
eV/atom
Formation energy
-1.0591
eV/atom
Corrected total energy
-77.6462
eV
Raw total energy
-72.0278
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
6.8050
Total magnetisation
0.1241
μB

Additional Information

Prototype ID

AB2C4_1560_spg65

Decomposition

Pb3O4 PbO2 Cu6PbO8

Computed at

2022-02-18 09:48:57.900373

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: agm003449653).

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 agm003449653
data_agm003449653
_cell_length_a     6.44111
_cell_length_b     6.44111
_cell_length_c     6.29875
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  127.52550
_cell_volume       207.24973
_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
  Cu1 Cu 0.50000 0.50000 0.25000 1.00000
  Cu2 Cu 0.50000 0.50000 0.75000 1.00000
  Pb1 Pb 0.16116 0.83884 0.00000 1.00000
  Pb2 Pb 0.83884 0.16116 0.00000 1.00000
  Pb3 Pb 0.16116 0.83884 0.50000 1.00000
  Pb4 Pb 0.83884 0.16116 0.50000 1.00000
  O1 O 0.71472 0.71470 0.00000 1.00000
  O2 O 0.28528 0.28530 0.00000 1.00000
  O3 O 0.28530 0.28528 0.50000 1.00000
  O4 O 0.71470 0.71472 0.50000 1.00000
  O5 O 0.50000 0.00000 0.25000 1.00000
  O6 O 0.00000 0.50000 0.25000 1.00000
  O7 O 0.50000 0.00000 0.75000 1.00000
  O8 O 0.00000 0.50000 0.75000 1.00000
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