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Rb2Cd7Pb12

Alexandria ALEX

Alex-ID: agm005672297 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula
Rb2Cd7Pb12
Alex-ID
agm005672297
Elements
3
Sites
21
Space group
P-3 (#147)
Crystal system
trigonal
Volume
648.50
ų
Cell a
3.6866
Å
Cell b
14.2519
Å
Cell c
14.2519
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Cd7Pb12
Rb
2.00 · 9.5%
Cd
7.00 · 33.3%
Pb
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0862
eV/atom
Formation energy
0.0285
eV/atom
Corrected total energy
-52.3023
eV
Raw total energy
-52.3023
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
13.4137
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7C12_27_spg147

Decomposition

RbCd11 Rb4Pb9 Pb

Computed at

2023-06-21 09:03:54.758461

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: agm005672297).

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 agm005672297
data_agm005672297
_cell_length_a     3.68665
_cell_length_b     14.25191
_cell_length_c     14.25193
_cell_angle_alpha  120.00005
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       648.49775
_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 0.24379 0.33333 0.66667 1.00000
  Rb2 Rb 0.75621 0.66667 0.33333 1.00000
  Cd1 Cd 0.50000 0.00000 0.00000 1.00000
  Cd2 Cd 0.26021 0.87859 0.29920 1.00000
  Cd3 Cd 0.26021 0.42060 0.12140 1.00000
  Cd4 Cd 0.26021 0.70080 0.57940 1.00000
  Cd5 Cd 0.73979 0.12141 0.70080 1.00000
  Cd6 Cd 0.73979 0.57940 0.87860 1.00000
  Cd7 Cd 0.73979 0.29920 0.42060 1.00000
  Pb1 Pb 0.25034 0.62944 0.08039 1.00000
  Pb2 Pb 0.25034 0.45095 0.37056 1.00000
  Pb3 Pb 0.25034 0.91961 0.54905 1.00000
  Pb4 Pb 0.74966 0.37056 0.91961 1.00000
  Pb5 Pb 0.74966 0.54905 0.62944 1.00000
  Pb6 Pb 0.74966 0.08039 0.45095 1.00000
  Pb7 Pb 0.23724 0.09548 0.24668 1.00000
  Pb8 Pb 0.23724 0.15119 0.90452 1.00000
  Pb9 Pb 0.23724 0.75332 0.84880 1.00000
  Pb10 Pb 0.76276 0.90452 0.75332 1.00000
  Pb11 Pb 0.76276 0.84881 0.09548 1.00000
  Pb12 Pb 0.76276 0.24668 0.15120 1.00000
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