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Rb2OsO3

Alexandria ALEX

Alex-ID: agm005698978 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Rb2OsO3
Alex-ID
agm005698978
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
307.95
ų
Cell a
6.7397
Å
Cell b
6.7397
Å
Cell c
7.8283
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2OsO3
Rb
4.00 · 33.3%
Os
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0278
eV/atom
Formation energy
-1.6156
eV/atom
Corrected total energy
-75.4657
eV
Raw total energy
-71.2519
eV

Electronic Structure

Indirect band gap
1.0405
eV
Direct band gap
1.0405
eV
DOS at Fermi level
-0.0743
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2C3_153_spg164

Decomposition

Rb2OsO4 Rb3OsO4 Os

Computed at

2023-08-24 02:07:31.892049

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: agm005698978).

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 agm005698978
data_agm005698978
_cell_length_a     6.73967
_cell_length_b     6.73969
_cell_length_c     7.82831
_cell_angle_alpha  89.99990
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99993
_cell_volume       307.94807
_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 0.00000 1.00000
  Rb2 Rb 0.66667 0.33333 0.25016 1.00000
  Rb3 Rb 0.00000 0.00000 0.50000 1.00000
  Rb4 Rb 0.33333 0.66666 0.74984 1.00000
  Os1 Os 0.33333 0.66667 0.24999 1.00000
  Os2 Os 0.66667 0.33333 0.75001 1.00000
  O1 O 0.17920 0.35840 0.25000 1.00000
  O2 O 0.64160 0.82080 0.25000 1.00000
  O3 O 0.17920 0.82080 0.25000 1.00000
  O4 O 0.82080 0.64160 0.75000 1.00000
  O5 O 0.82080 0.17920 0.75000 1.00000
  O6 O 0.35840 0.17920 0.75000 1.00000
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