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Rb3(BiPb)4

Alexandria ALEX

Alex-ID: agm009777550 · Space group: Immm (#71)

Basic Information

Formula
Rb3(BiPb)4
Alex-ID
agm009777550
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
479.08
ų
Cell a
17.2281
Å
Cell b
17.2281
Å
Cell c
5.5105
Å
α angle
80.83
°
β angle
80.83
°
γ angle
17.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3(BiPb)4
Rb
3.00 · 27.3%
Bi
4.00 · 36.4%
Pb
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0501
eV/atom
Formation energy
-0.1822
eV/atom
Corrected total energy
-35.2637
eV
Raw total energy
-35.2637
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2153
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_0_spg71

Decomposition

Rb4Pb9 RbBi2 Pb

Computed at

2024-03-31 19:14:32

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: agm009777550).

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 agm009777550
data_agm009777550
_cell_length_a     17.22811
_cell_length_b     17.22811
_cell_length_c     5.51054
_cell_angle_alpha  80.82983
_cell_angle_beta   80.82983
_cell_angle_gamma  17.26531
_cell_volume       479.08392
_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 0.64411 0.64411 0.35878 1.00000
  Rb2 Rb 0.35589 0.35589 0.64122 1.00000
  Rb3 Rb 0.00000 0.00000 0.50000 1.00000
  Bi1 Bi 0.54770 0.54770 0.95434 1.00000
  Bi2 Bi 0.45230 0.45230 0.04566 1.00000
  Bi3 Bi 0.80709 0.80709 0.19225 1.00000
  Bi4 Bi 0.19291 0.19291 0.80775 1.00000
  Pb1 Pb 0.09748 0.09748 0.90612 1.00000
  Pb2 Pb 0.24843 0.24843 0.25195 1.00000
  Pb3 Pb 0.75157 0.75157 0.74805 1.00000
  Pb4 Pb 0.90252 0.90252 0.09388 1.00000
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