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Cs3(PbO2)2

Alexandria ALEX

Alex-ID: agm005651382 · Space group: C2/c (#15)

Basic Information

Formula
Cs3(PbO2)2
Alex-ID
agm005651382
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
577.87
ų
Cell a
9.5438
Å
Cell b
9.5438
Å
Cell c
6.5221
Å
α angle
99.00
°
β angle
99.00
°
γ angle
92.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3(PbO2)2
Cs
6.00 · 33.3%
Pb
4.00 · 22.2%
O
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1015
eV/atom
Formation energy
-1.4381
eV/atom
Corrected total energy
-85.5239
eV
Raw total energy
-79.9056
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0362
eV
DOS at Fermi level
6.5306
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_223_spg15

Decomposition

Cs4PbO4 Cs2PbO3 Cs2Pb2O3

Computed at

2023-07-03 14:06:56.138683

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: agm005651382).

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 agm005651382
data_agm005651382
_cell_length_a     9.54378
_cell_length_b     9.54378
_cell_length_c     6.52207
_cell_angle_alpha  99.00174
_cell_angle_beta   99.00174
_cell_angle_gamma  92.80026
_cell_volume       577.87109
_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
  Cs1 Cs 0.78359 0.01447 0.94277 1.00000
  Cs2 Cs 0.98553 0.21641 0.55723 1.00000
  Cs3 Cs 0.21641 0.98553 0.05723 1.00000
  Cs4 Cs 0.01447 0.78359 0.44277 1.00000
  Cs5 Cs 0.60797 0.39203 0.25000 1.00000
  Cs6 Cs 0.39203 0.60797 0.75000 1.00000
  Pb1 Pb 0.61656 0.81143 0.35312 1.00000
  Pb2 Pb 0.18857 0.38344 0.14688 1.00000
  Pb3 Pb 0.38344 0.18857 0.64688 1.00000
  Pb4 Pb 0.81143 0.61656 0.85312 1.00000
  O1 O 0.78174 0.97424 0.42489 1.00000
  O2 O 0.02576 0.21826 0.07511 1.00000
  O3 O 0.21826 0.02576 0.57511 1.00000
  O4 O 0.97424 0.78174 0.92489 1.00000
  O5 O 0.66168 0.66698 0.07503 1.00000
  O6 O 0.33302 0.33832 0.42497 1.00000
  O7 O 0.33832 0.33302 0.92497 1.00000
  O8 O 0.66698 0.66168 0.57503 1.00000
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