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Rb2Li(SbO2)2

Alexandria ALEX

Alex-ID: agm005249661 · Space group: C2 (#5)

Basic Information

Formula
Rb2Li(SbO2)2
Alex-ID
agm005249661
Elements
4
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
205.49
ų
Cell a
7.1868
Å
Cell b
5.9231
Å
Cell c
5.9231
Å
α angle
112.04
°
β angle
105.44
°
γ angle
105.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Li(SbO2)2
Rb
2.00 · 22.2%
Li
1.00 · 11.1%
Sb
2.00 · 22.2%
O
4.00 · 44.4%

Energy & Stability

Energy above hull
0.2156
eV/atom
Formation energy
-1.6233
eV/atom
Corrected total energy
-46.5364
eV
Raw total energy
-43.7272
eV

Electronic Structure

Indirect band gap
0.3831
eV
Direct band gap
0.8449
eV
DOS at Fermi level
-0.0875
Total magnetisation
1.0036
μB

Additional Information

Prototype ID

AB2C2D4_806_spg5

Decomposition

Rb4Sb2O5 RbSbO2 Li5SbO5 Sb

Computed at

2024-10-06 00:10:47

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: agm005249661).

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 agm005249661
data_agm005249661
_cell_length_a     7.18684
_cell_length_b     5.92307
_cell_length_c     5.92307
_cell_angle_alpha  112.03743
_cell_angle_beta   105.44203
_cell_angle_gamma  105.44204
_cell_volume       205.48890
_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 0.68377 0.31623 1.00000
  Rb2 Rb 0.75000 0.34643 0.65357 1.00000
  Li1 Li 0.25000 0.37265 0.62735 1.00000
  Sb1 Sb 0.75000 0.94193 0.05807 1.00000
  Sb2 Sb 0.25000 0.05349 0.94651 1.00000
  O1 O 0.30702 0.18546 0.32711 1.00000
  O2 O 0.19298 0.67289 0.81454 1.00000
  O3 O 0.59268 0.15954 0.01512 1.00000
  O4 O 0.90732 0.98488 0.84046 1.00000
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