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RbCd2Pb

Alexandria ALEX

Alex-ID: agm005777063 · Space group: Cm (#8)

Basic Information

Formula
RbCd2Pb
Alex-ID
agm005777063
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
277.72
ų
Cell a
5.1388
Å
Cell b
7.1366
Å
Cell c
8.1839
Å
α angle
96.83
°
β angle
90.00
°
γ angle
111.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCd2Pb
Rb
2.00 · 25.0%
Cd
4.00 · 50.0%
Pb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0669
eV/atom
Formation energy
-0.0632
eV/atom
Corrected total energy
-13.5515
eV
Raw total energy
-13.5515
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0322
eV
DOS at Fermi level
4.0633
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_4797_spg1

Decomposition

RbCd11 Rb4Pb9 RbPb

Computed at

2023-07-13 08:40:51.804733

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: agm005777063).

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 agm005777063
data_agm005777063
_cell_length_a     5.13877
_cell_length_b     7.13659
_cell_length_c     8.18395
_cell_angle_alpha  96.83000
_cell_angle_beta   90.00000
_cell_angle_gamma  111.10201
_cell_volume       277.72161
_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 0.45478 0.90957 0.27593 1.00000
  Rb2 Rb 0.34639 0.69279 0.80695 1.00000
  Cd1 Cd 0.77863 0.55726 0.48346 1.00000
  Cd2 Cd 0.71169 0.42338 0.09458 1.00000
  Cd3 Cd 0.63231 0.26461 0.73437 1.00000
  Cd4 Cd 0.09045 0.18091 0.97416 1.00000
  Pb1 Pb 0.01448 0.02896 0.60854 1.00000
  Pb2 Pb 0.17529 0.35059 0.33948 1.00000
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