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Rb4Li2Bi

Alexandria ALEX

Alex-ID: agm096597294 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Rb4Li2Bi
Alex-ID
agm096597294
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
395.66
ų
Cell a
5.3527
Å
Cell b
6.4601
Å
Cell c
11.4466
Å
α angle
90.64
°
β angle
91.16
°
γ angle
90.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4Li2Bi
Rb
4.00 · 57.1%
Li
2.00 · 28.6%
Bi
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1581
eV/atom
Formation energy
-0.1136
eV/atom
Corrected total energy
-12.3741
eV
Raw total energy
-12.3741
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9977
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6188_spg160

Decomposition

RbLi2Bi Rb

Computed at

2025-04-10 21:06:54

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: agm096597294).

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 agm096597294
data_agm096597294
_cell_length_a     5.35266
_cell_length_b     6.46011
_cell_length_c     11.44662
_cell_angle_alpha  90.63830
_cell_angle_beta   91.16432
_cell_angle_gamma  90.85817
_cell_volume       395.65806
_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 0.27357 0.49472 0.84391 1.00000
  Rb2 Rb 0.30632 0.00710 0.32565 1.00000
  Rb3 Rb 0.69368 0.99290 0.67435 1.00000
  Rb4 Rb 0.72643 0.50528 0.15609 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.50000 0.50000 1.00000
  Bi1 Bi 0.50000 0.00000 0.00000 1.00000
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