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Rb6OsO8

Alexandria ALEX

Alex-ID: agm005995560 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Rb6OsO8
Alex-ID
agm005995560
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
335.30
ų
Cell a
7.1550
Å
Cell b
7.1550
Å
Cell c
7.1550
Å
α angle
75.22
°
β angle
75.22
°
γ angle
75.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb6OsO8
Rb
6.00 · 40.0%
Os
1.00 · 6.7%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1336
eV/atom
Formation energy
-1.5008
eV/atom
Corrected total energy
-79.2121
eV
Raw total energy
-73.5938
eV

Electronic Structure

Indirect band gap
0.3991
eV
Direct band gap
0.4415
eV
DOS at Fermi level
0.7473
Total magnetisation
2.1829
μB

Additional Information

Prototype ID

AB6C8_96_spg148

Decomposition

Rb4OsO6 Rb2O Rb3O4

Computed at

2023-08-31 10:16:56.060667

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: agm005995560).

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 agm005995560
data_agm005995560
_cell_length_a     7.15496
_cell_length_b     7.15496
_cell_length_c     7.15496
_cell_angle_alpha  75.21893
_cell_angle_beta   75.21891
_cell_angle_gamma  75.21893
_cell_volume       335.29648
_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 0.05306 0.47069 0.72663 1.00000
  Rb2 Rb 0.27337 0.94694 0.52931 1.00000
  Rb3 Rb 0.52931 0.27337 0.94694 1.00000
  Rb4 Rb 0.47069 0.72663 0.05306 1.00000
  Rb5 Rb 0.72663 0.05306 0.47069 1.00000
  Rb6 Rb 0.94694 0.52931 0.27337 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  O1 O 0.11141 0.75846 0.91643 1.00000
  O2 O 0.08357 0.88859 0.24154 1.00000
  O3 O 0.24154 0.08357 0.88859 1.00000
  O4 O 0.65271 0.65271 0.65271 1.00000
  O5 O 0.34729 0.34729 0.34729 1.00000
  O6 O 0.75846 0.91643 0.11141 1.00000
  O7 O 0.91643 0.11141 0.75846 1.00000
  O8 O 0.88859 0.24154 0.08357 1.00000
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