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Rb5Pb

Alexandria ALEX

Alex-ID: agm070143300 · Space group: P6/mmm (#191)

Basic Information

Formula
Rb5Pb
Alex-ID
agm070143300
Elements
2
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
371.83
ų
Cell a
6.9581
Å
Cell b
6.9581
Å
Cell c
8.8424
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5Pb
Rb
5.00 · 83.3%
Pb
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1295
eV/atom
Formation energy
0.0539
eV/atom
Corrected total energy
-8.2228
eV
Raw total energy
-8.2228
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
7.7378
Total magnetisation
0.0193
μB

Additional Information

Prototype ID

AB5_1236_spg12

Decomposition

RbPb Rb

Computed at

2025-04-03 20:05:30

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: agm070143300).

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 agm070143300
data_agm070143300
_cell_length_a     6.95810
_cell_length_b     6.95810
_cell_length_c     8.84237
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.70863
_cell_volume       371.83338
_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 0.50000 0.50000 0.00000 1.00000
  Rb2 Rb 0.83293 0.16707 0.28717 1.00000
  Rb3 Rb 0.16707 0.83293 0.71283 1.00000
  Rb4 Rb 0.83293 0.16707 0.71283 1.00000
  Rb5 Rb 0.16707 0.83293 0.28717 1.00000
  Pb1 Pb 0.50000 0.50000 0.50000 1.00000
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