Navigation

HEAS Data Platform · Materials Science Database

RbCdPbO3

Alexandria ALEX

Alex-ID: agm005031663 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
RbCdPbO3
Alex-ID
agm005031663
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
212.08
ų
Cell a
3.7333
Å
Cell b
6.2450
Å
Cell c
9.2404
Å
α angle
100.12
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCdPbO3
Rb
2.00 · 16.7%
Cd
2.00 · 16.7%
Pb
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1243
eV/atom
Formation energy
-1.3581
eV/atom
Corrected total energy
-57.2453
eV
Raw total energy
-53.0315
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
4.1924
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_405_spg11

Decomposition

Rb2PbO3 CdO PbO

Computed at

2022-07-07 04:48:17.413364

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: agm005031663).

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 agm005031663
data_agm005031663
_cell_length_a     3.73326
_cell_length_b     6.24502
_cell_length_c     9.24036
_cell_angle_alpha  100.11709
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       212.08236
_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
  Rb1 Rb 0.75000 0.64368 0.67812 1.00000
  Rb2 Rb 0.25000 0.35632 0.32188 1.00000
  Cd1 Cd 0.25000 0.11576 0.63725 1.00000
  Cd2 Cd 0.75000 0.88424 0.36275 1.00000
  Pb1 Pb 0.25000 0.75904 0.04704 1.00000
  Pb2 Pb 0.75000 0.24096 0.95296 1.00000
  O1 O 0.25000 0.78916 0.46545 1.00000
  O2 O 0.75000 0.00716 0.13492 1.00000
  O3 O 0.75000 0.55999 0.13031 1.00000
  O4 O 0.75000 0.21084 0.53455 1.00000
  O5 O 0.25000 0.44001 0.86969 1.00000
  O6 O 0.25000 0.99284 0.86508 1.00000
Get direct link