Navigation

HEAS Data Platform · Materials Science Database

RbLi(OsO4)2

Alexandria ALEX

Alex-ID: agm004874836 · Space group: C2/m (#12)

Basic Information

Formula
RbLi(OsO4)2
Alex-ID
agm004874836
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
223.74
ų
Cell a
5.4330
Å
Cell b
5.4330
Å
Cell c
8.2563
Å
α angle
85.84
°
β angle
85.84
°
γ angle
67.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbLi(OsO4)2
Rb
1.00 · 8.3%
Li
1.00 · 8.3%
Os
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0351
eV/atom
Formation energy
-1.7207
eV/atom
Corrected total energy
-85.6545
eV
Raw total energy
-80.0362
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0185
eV
DOS at Fermi level
9.2838
Total magnetisation
2.0402
μB

Additional Information

Prototype ID

ABC2D8_445_spg12

Decomposition

Rb(OsO4)2 RbOsO4 Li(OsO3)2 Li5OsO6

Computed at

2023-01-01 22:26:36.266863

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: agm004874836).

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 agm004874836
data_agm004874836
_cell_length_a     5.43304
_cell_length_b     5.43304
_cell_length_c     8.25625
_cell_angle_alpha  85.83684
_cell_angle_beta   85.83684
_cell_angle_gamma  67.15964
_cell_volume       223.74386
_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 0.00000 0.00000 0.50000 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.62699 0.62699 0.20782 1.00000
  Os2 Os 0.37301 0.37301 0.79218 1.00000
  O1 O 0.72328 0.23370 0.81281 1.00000
  O2 O 0.77321 0.77321 0.05377 1.00000
  O3 O 0.68551 0.68551 0.40654 1.00000
  O4 O 0.31449 0.31449 0.59346 1.00000
  O5 O 0.22679 0.22679 0.94623 1.00000
  O6 O 0.23370 0.72328 0.81281 1.00000
  O7 O 0.76630 0.27672 0.18719 1.00000
  O8 O 0.27672 0.76630 0.18719 1.00000
Get direct link