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Ag(PbO2)2

Alexandria ALEX

Alex-ID: agm003449669 · Space group: Cccm (#66)

Basic Information

Formula
Ag(PbO2)2
Alex-ID
agm003449669
Elements
3
Sites
14
Space group
Cccm (#66)
Crystal system
orthorhombic
Volume
239.15
ų
Cell a
5.6212
Å
Cell b
5.6212
Å
Cell c
8.2414
Å
α angle
90.00
°
β angle
90.00
°
γ angle
113.32
°

Composition

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

Energy & Stability

Energy above hull
0.3076
eV/atom
Formation energy
-0.8384
eV/atom
Corrected total energy
-71.9390
eV
Raw total energy
-66.3207
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1811
eV
DOS at Fermi level
4.2784
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1262_spg66

Decomposition

Pb3O4 PbO2 Ag5(PbO3)2

Computed at

2022-02-18 09:30:23.037587

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: agm003449669).

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 agm003449669
data_agm003449669
_cell_length_a     5.62125
_cell_length_b     5.62125
_cell_length_c     8.24141
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  113.31502
_cell_volume       239.15081
_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
  Ag1 Ag 0.50000 0.50000 0.25000 1.00000
  Ag2 Ag 0.50000 0.50000 0.75000 1.00000
  Pb1 Pb 0.21556 0.79228 0.00000 1.00000
  Pb2 Pb 0.78444 0.20772 0.00000 1.00000
  Pb3 Pb 0.20772 0.78444 0.50000 1.00000
  Pb4 Pb 0.79228 0.21556 0.50000 1.00000
  O1 O 0.61282 0.78453 0.00000 1.00000
  O2 O 0.38718 0.21547 0.00000 1.00000
  O3 O 0.21547 0.38718 0.50000 1.00000
  O4 O 0.78453 0.61282 0.50000 1.00000
  O5 O 0.50000 0.00000 0.32040 1.00000
  O6 O 0.00000 0.50000 0.17960 1.00000
  O7 O 0.50000 0.00000 0.67960 1.00000
  O8 O 0.00000 0.50000 0.82040 1.00000
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