Navigation

HEAS Data Platform · Materials Science Database

Rb3OsO6

Alexandria ALEX

Alex-ID: agm005960504 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula
Rb3OsO6
Alex-ID
agm005960504
Elements
3
Sites
20
Space group
R-3c (#167)
Crystal system
trigonal
Volume
418.56
ų
Cell a
7.4824
Å
Cell b
7.4824
Å
Cell c
7.4824
Å
α angle
88.63
°
β angle
88.63
°
γ angle
88.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3OsO6
Rb
6.00 · 30.0%
Os
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1001
eV/atom
Formation energy
-1.6290
eV/atom
Corrected total energy
-120.3440
eV
Raw total energy
-111.9166
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.3563
Total magnetisation
2.0956
μB

Additional Information

Prototype ID

AB3C6_1310_spg167

Decomposition

Rb2OsO5 Rb4OsO6 RbO4

Computed at

2023-09-19 14:02:23

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: agm005960504).

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 agm005960504
data_agm005960504
_cell_length_a     7.48241
_cell_length_b     7.48241
_cell_length_c     7.48241
_cell_angle_alpha  88.62661
_cell_angle_beta   88.62660
_cell_angle_gamma  88.62660
_cell_volume       418.55852
_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 0.42182 0.07818 0.75000 1.00000
  Rb2 Rb 0.07818 0.75000 0.42182 1.00000
  Rb3 Rb 0.75000 0.42182 0.07818 1.00000
  Rb4 Rb 0.92182 0.25000 0.57818 1.00000
  Rb5 Rb 0.25000 0.57818 0.92182 1.00000
  Rb6 Rb 0.57818 0.92182 0.25000 1.00000
  Os1 Os 0.50000 0.50000 0.50000 1.00000
  Os2 Os 0.00000 0.00000 0.00000 1.00000
  O1 O 0.92857 0.76791 0.06016 1.00000
  O2 O 0.76791 0.06016 0.92857 1.00000
  O3 O 0.06016 0.92857 0.76791 1.00000
  O4 O 0.42857 0.56016 0.26791 1.00000
  O5 O 0.56016 0.26791 0.42857 1.00000
  O6 O 0.26791 0.42857 0.56016 1.00000
  O7 O 0.07143 0.23209 0.93984 1.00000
  O8 O 0.23209 0.93984 0.07143 1.00000
  O9 O 0.93984 0.07143 0.23209 1.00000
  O10 O 0.57143 0.43984 0.73209 1.00000
  O11 O 0.43984 0.73209 0.57143 1.00000
  O12 O 0.73209 0.57143 0.43984 1.00000
Get direct link