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Rb2CdPb6

Alexandria ALEX

Alex-ID: agm005752450 · Space group: C2/m (#12)

Basic Information

Formula
Rb2CdPb6
Alex-ID
agm005752450
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
335.63
ų
Cell a
7.0205
Å
Cell b
7.4867
Å
Cell c
7.6365
Å
α angle
73.47
°
β angle
90.00
°
γ angle
117.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2CdPb6
Rb
2.00 · 22.2%
Cd
1.00 · 11.1%
Pb
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0459
eV/atom
Formation energy
-0.0756
eV/atom
Corrected total energy
-25.7894
eV
Raw total energy
-25.7894
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
3.3788
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_825_spg12

Decomposition

RbCd11 Rb4Pb9 Pb

Computed at

2023-07-09 06:18:26.555693

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: agm005752450).

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 agm005752450
data_agm005752450
_cell_length_a     7.02046
_cell_length_b     7.48675
_cell_length_c     7.63653
_cell_angle_alpha  73.47134
_cell_angle_beta   90.00000
_cell_angle_gamma  117.96026
_cell_volume       335.63398
_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 0.64775 0.29549 0.13748 1.00000
  Rb2 Rb 0.35225 0.70451 0.86252 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.87981 0.26945 0.65996 1.00000
  Pb2 Pb 0.88908 0.77816 0.66514 1.00000
  Pb3 Pb 0.38965 0.26945 0.65996 1.00000
  Pb4 Pb 0.12019 0.73055 0.34004 1.00000
  Pb5 Pb 0.11092 0.22184 0.33486 1.00000
  Pb6 Pb 0.61035 0.73055 0.34004 1.00000
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