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CdPb2O3

Alexandria ALEX

Alex-ID: agm071323697 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
CdPb2O3
Alex-ID
agm071323697
Elements
3
Sites
24
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,167.88
ų
Cell a
10.5309
Å
Cell b
10.5309
Å
Cell c
10.5309
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdPb2O3
Cd
4.00 · 16.7%
Pb
8.00 · 33.3%
O
12.00 · 50.0%

Energy & Stability

Energy above hull
0.2106
eV/atom
Formation energy
-1.2276
eV/atom
Corrected total energy
-122.3215
eV
Raw total energy
-113.8940
eV

Electronic Structure

Indirect band gap
2.7811
eV
Direct band gap
2.8104
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0040
μB

Additional Information

Prototype ID

AB2C3_6011_spg212

Decomposition

PbO CdO

Computed at

2024-08-07 04:29:39.151405

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: agm071323697).

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 agm071323697
data_agm071323697
_cell_length_a     10.53093
_cell_length_b     10.53093
_cell_length_c     10.53093
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1167.88484
_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
  Cd1 Cd 0.12500 0.12500 0.12500 1.00000
  Cd2 Cd 0.37500 0.87500 0.62500 1.00000
  Cd3 Cd 0.87500 0.62500 0.37500 1.00000
  Cd4 Cd 0.62500 0.37500 0.87500 1.00000
  Pb1 Pb 0.53985 0.53985 0.53985 1.00000
  Pb2 Pb 0.96015 0.46015 0.03985 1.00000
  Pb3 Pb 0.46015 0.03985 0.96015 1.00000
  Pb4 Pb 0.03985 0.96015 0.46015 1.00000
  Pb5 Pb 0.78985 0.28985 0.21015 1.00000
  Pb6 Pb 0.71015 0.71015 0.71015 1.00000
  Pb7 Pb 0.28985 0.21015 0.78985 1.00000
  Pb8 Pb 0.21015 0.78985 0.28985 1.00000
  O1 O 0.62500 0.51696 0.73304 1.00000
  O2 O 0.87500 0.48304 0.23304 1.00000
  O3 O 0.37500 0.01696 0.76696 1.00000
  O4 O 0.12500 0.98304 0.26696 1.00000
  O5 O 0.73304 0.62500 0.51696 1.00000
  O6 O 0.23304 0.87500 0.48304 1.00000
  O7 O 0.76696 0.37500 0.01696 1.00000
  O8 O 0.26696 0.12500 0.98304 1.00000
  O9 O 0.51696 0.73304 0.62500 1.00000
  O10 O 0.48304 0.23304 0.87500 1.00000
  O11 O 0.01696 0.76696 0.37500 1.00000
  O12 O 0.98304 0.26696 0.12500 1.00000
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