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RbLiPb3

Alexandria ALEX

Alex-ID: agm005808196 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
RbLiPb3
Alex-ID
agm005808196
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
333.59
ų
Cell a
6.3517
Å
Cell b
7.3724
Å
Cell c
8.0210
Å
α angle
117.36
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbLiPb3
Rb
2.00 · 20.0%
Li
2.00 · 20.0%
Pb
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0940
eV/atom
Formation energy
-0.1142
eV/atom
Corrected total energy
-29.1553
eV
Raw total energy
-29.1553
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0764
eV
DOS at Fermi level
4.2333
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_182_spg63

Decomposition

Rb3LiPb4 Rb4Pb9 LiPb

Computed at

2023-07-04 14:44:18.159314

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: agm005808196).

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 agm005808196
data_agm005808196
_cell_length_a     6.35172
_cell_length_b     7.37244
_cell_length_c     8.02101
_cell_angle_alpha  117.35943
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       333.59043
_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 0.25000 0.41010 0.82020 1.00000
  Rb2 Rb 0.75000 0.58990 0.17980 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.50000 0.00000 0.00000 1.00000
  Pb1 Pb 0.25000 0.82381 0.64762 1.00000
  Pb2 Pb 0.75000 0.17619 0.35238 1.00000
  Pb3 Pb 0.25000 0.37043 0.32076 1.00000
  Pb4 Pb 0.75000 0.62957 0.67924 1.00000
  Pb5 Pb 0.25000 0.95034 0.32076 1.00000
  Pb6 Pb 0.75000 0.04966 0.67924 1.00000
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