Navigation

HEAS Data Platform · Materials Science Database

Rb2LiIO4

Alexandria ALEX

Alex-ID: agm004764321 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
Rb2LiIO4
Alex-ID
agm004764321
Elements
4
Sites
8
Space group
C2 (#5)
Crystal system
monoclinic
Volume
147.82
ų
Cell a
6.0678
Å
Cell b
6.4209
Å
Cell c
6.0696
Å
α angle
126.67
°
β angle
124.88
°
γ angle
82.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2LiIO4
Rb
2.00 · 25.0%
Li
1.00 · 12.5%
I
1.00 · 12.5%
O
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0968
eV/atom
Formation energy
-1.5271
eV/atom
Corrected total energy
-37.4485
eV
Raw total energy
-34.6393
eV

Electronic Structure

Indirect band gap
2.2523
eV
Direct band gap
2.3461
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_39_spg82

Decomposition

Li5IO6 Rb3IO5 Rb5IO6 RbI

Computed at

2022-07-16 23:53:45.363668

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: agm004764321).

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 agm004764321
data_agm004764321
_cell_length_a     6.06775
_cell_length_b     6.42085
_cell_length_c     6.06958
_cell_angle_alpha  126.67104
_cell_angle_beta   124.88470
_cell_angle_gamma  82.16934
_cell_volume       147.81625
_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 0.50661 0.00667 0.01326 1.00000
  Rb2 Rb 0.27396 0.27392 0.54789 1.00000
  Li1 Li 0.97332 0.47331 0.94659 1.00000
  I1 I 0.77725 0.77725 0.55446 1.00000
  O1 O 0.68329 0.54053 0.61534 1.00000
  O2 O 0.84347 0.50766 0.24074 1.00000
  O3 O 0.39727 0.73297 0.24082 1.00000
  O4 O 0.93189 0.07474 0.61502 1.00000
Get direct link