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Rb3(Cd2Pb)2

Alexandria ALEX

Alex-ID: agm005602422 · Space group: C2/m (#12)

Basic Information

Formula
Rb3(Cd2Pb)2
Alex-ID
agm005602422
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
362.78
ų
Cell a
5.1275
Å
Cell b
7.3294
Å
Cell c
10.4702
Å
α angle
99.57
°
β angle
90.00
°
γ angle
110.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3(Cd2Pb)2
Rb
3.00 · 33.3%
Cd
4.00 · 44.4%
Pb
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1012
eV/atom
Formation energy
-0.0431
eV/atom
Corrected total energy
-14.4018
eV
Raw total energy
-14.4017
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5416
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C4_600_spg12

Decomposition

Rb2CdPb Rb3Cd16 RbPb

Computed at

2023-06-28 01:00:50.634609

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: agm005602422).

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 agm005602422
data_agm005602422
_cell_length_a     5.12748
_cell_length_b     7.32937
_cell_length_c     10.47020
_cell_angle_alpha  99.56908
_cell_angle_beta   90.00002
_cell_angle_gamma  110.47446
_cell_volume       362.77623
_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 0.67336 0.34672 0.66125 1.00000
  Rb2 Rb 0.00000 0.00000 0.00000 1.00000
  Rb3 Rb 0.32664 0.65328 0.33875 1.00000
  Cd1 Cd 0.71608 0.43216 0.05389 1.00000
  Cd2 Cd 0.28392 0.56784 0.94611 1.00000
  Cd3 Cd 0.94888 0.89777 0.61140 1.00000
  Cd4 Cd 0.05112 0.10223 0.38860 1.00000
  Pb1 Pb 0.59690 0.19380 0.27159 1.00000
  Pb2 Pb 0.40310 0.80620 0.72841 1.00000
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