Navigation

HEAS Data Platform · Materials Science Database

Rb8LaO6

Alexandria ALEX

Alex-ID: agm072964771 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Rb8LaO6
Alex-ID
agm072964771
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
420.82
ų
Cell a
10.2747
Å
Cell b
10.2747
Å
Cell c
10.2747
Å
α angle
40.96
°
β angle
40.96
°
γ angle
40.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb8LaO6
Rb
8.00 · 53.3%
La
1.00 · 6.7%
O
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0683
eV/atom
Formation energy
-1.5791
eV/atom
Corrected total energy
-66.1031
eV
Raw total energy
-61.8894
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
19.7721
Total magnetisation
1.2089
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

Rb3O4 RbLaO2 Rb2O

Computed at

2024-10-11 17:37:23.778473

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: agm072964771).

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 agm072964771
data_agm072964771
_cell_length_a     10.27468
_cell_length_b     10.27468
_cell_length_c     10.27468
_cell_angle_alpha  40.96329
_cell_angle_beta   40.96329
_cell_angle_gamma  40.96329
_cell_volume       420.82414
_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 0.33348 0.33348 0.33348 1.00000
  Rb2 Rb 0.66652 0.66652 0.66652 1.00000
  Rb3 Rb 0.74419 0.09638 0.45182 1.00000
  Rb4 Rb 0.45182 0.74419 0.09638 1.00000
  Rb5 Rb 0.09638 0.45182 0.74419 1.00000
  Rb6 Rb 0.25581 0.90362 0.54818 1.00000
  Rb7 Rb 0.54818 0.25581 0.90362 1.00000
  Rb8 Rb 0.90362 0.54818 0.25581 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  O1 O 0.05360 0.77320 0.33284 1.00000
  O2 O 0.33284 0.05360 0.77320 1.00000
  O3 O 0.77320 0.33284 0.05360 1.00000
  O4 O 0.94640 0.22680 0.66716 1.00000
  O5 O 0.66716 0.94640 0.22680 1.00000
  O6 O 0.22680 0.66716 0.94640 1.00000
Get direct link