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RbLi2O3

Alexandria ALEX

Alex-ID: agm005509996 · Space group: Pmmn (#59)

Basic Information

Formula
RbLi2O3
Alex-ID
agm005509996
Elements
3
Sites
12
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
177.38
ų
Cell a
5.9509
Å
Cell b
5.7652
Å
Cell c
5.1702
Å
α angle
89.90
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbLi2O3
O
6.00 · 50.0%
Rb
2.00 · 16.7%
Li
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3868
eV/atom
Formation energy
-1.2847
eV/atom
Corrected total energy
-54.7561
eV
Raw total energy
-50.5424
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1099
eV
DOS at Fermi level
3.1060
Total magnetisation
6.0058
μB

Additional Information

Prototype ID

AB2C3_461_spg31

Decomposition

Rb3LiO8 Rb2O3 Li2O

Computed at

2023-04-11 18:54:55

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: agm005509996).

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 agm005509996
data_agm005509996
_cell_length_a     5.95094
_cell_length_b     5.76520
_cell_length_c     5.17023
_cell_angle_alpha  89.90260
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       177.38180
_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
  O1 O 0.25000 0.45051 0.01588 1.00000
  O2 O 0.75000 0.54949 0.98412 1.00000
  O3 O 0.25000 0.78908 0.75000 1.00000
  O4 O 0.75000 0.21092 0.25000 1.00000
  O5 O 0.25000 0.45103 0.48416 1.00000
  O6 O 0.75000 0.54897 0.51584 1.00000
  Rb1 Rb 0.25000 0.97325 0.24966 1.00000
  Rb2 Rb 0.75000 0.02675 0.75034 1.00000
  Li1 Li 0.97737 0.45596 0.25000 1.00000
  Li2 Li 0.47737 0.54404 0.75000 1.00000
  Li3 Li 0.02263 0.54404 0.75000 1.00000
  Li4 Li 0.52263 0.45596 0.25000 1.00000
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