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RbCdPb11

Alexandria ALEX

Alex-ID: agm005695783 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
RbCdPb11
Alex-ID
agm005695783
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
435.26
ų
Cell a
6.5236
Å
Cell b
8.8235
Å
Cell c
8.6749
Å
α angle
82.67
°
β angle
67.91
°
γ angle
70.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCdPb11
Rb
1.00 · 7.7%
Cd
1.00 · 7.7%
Pb
11.00 · 84.6%

Energy & Stability

Energy above hull
0.0238
eV/atom
Formation energy
-0.0190
eV/atom
Corrected total energy
-42.9298
eV
Raw total energy
-42.9298
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0732
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC11_5_spg12

Decomposition

RbCd11 Rb4Pb9 Pb

Computed at

2023-06-29 16:03:33.798413

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: agm005695783).

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 agm005695783
data_agm005695783
_cell_length_a     6.52356
_cell_length_b     8.82347
_cell_length_c     8.67493
_cell_angle_alpha  82.67224
_cell_angle_beta   67.91384
_cell_angle_gamma  70.17089
_cell_volume       435.25778
_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 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
  Pb1 Pb 0.28694 0.22577 0.21813 1.00000
  Pb2 Pb 0.71306 0.77423 0.78187 1.00000
  Pb3 Pb 0.49493 0.77423 0.21813 1.00000
  Pb4 Pb 0.50507 0.22577 0.78187 1.00000
  Pb5 Pb 0.35370 0.64408 0.64429 1.00000
  Pb6 Pb 0.64630 0.35592 0.35571 1.00000
  Pb7 Pb 0.00202 0.35592 0.64429 1.00000
  Pb8 Pb 0.99798 0.64408 0.35571 1.00000
  Pb9 Pb 0.00000 0.50000 0.00000 1.00000
  Pb10 Pb 0.50000 0.00000 0.50000 1.00000
  Pb11 Pb 0.00000 0.00000 0.50000 1.00000
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