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RbOsO3

Alexandria ALEX

Alex-ID: agm005506719 · Space group: R-3 (#148)

Basic Information

Formula
RbOsO3
Alex-ID
agm005506719
Elements
3
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
166.18
ų
Cell a
7.0359
Å
Cell b
7.0359
Å
Cell c
7.0359
Å
α angle
46.30
°
β angle
46.30
°
γ angle
46.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbOsO3
Rb
2.00 · 20.0%
Os
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0690
eV/atom
Formation energy
-1.6143
eV/atom
Corrected total energy
-70.2864
eV
Raw total energy
-66.0727
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5635
Total magnetisation
0.9440
μB

Additional Information

Prototype ID

ABC3_20_spg148

Decomposition

Rb3(OsO4)2 Rb(OsO3)2 Os

Computed at

2023-03-20 11:53:23.362418

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: agm005506719).

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 agm005506719
data_agm005506719
_cell_length_a     7.03585
_cell_length_b     7.03585
_cell_length_c     7.03585
_cell_angle_alpha  46.30282
_cell_angle_beta   46.30282
_cell_angle_gamma  46.30282
_cell_volume       166.17558
_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 0.13450 0.13450 0.13450 1.00000
  Rb2 Rb 0.86550 0.86550 0.86550 1.00000
  Os1 Os 0.33410 0.33410 0.33410 1.00000
  Os2 Os 0.66590 0.66590 0.66590 1.00000
  O1 O 0.35188 0.94544 0.53290 1.00000
  O2 O 0.53290 0.35188 0.94544 1.00000
  O3 O 0.94544 0.53290 0.35188 1.00000
  O4 O 0.64812 0.05456 0.46710 1.00000
  O5 O 0.05456 0.46710 0.64812 1.00000
  O6 O 0.46710 0.64812 0.05456 1.00000
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