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Rb2TiOsO6

Alexandria ALEX

Alex-ID: agm004922232 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Rb2TiOsO6
Alex-ID
agm004922232
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
126.35
ų
Cell a
5.6284
Å
Cell b
5.6284
Å
Cell c
5.6324
Å
α angle
119.95
°
β angle
119.95
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2TiOsO6
Rb
2.00 · 20.0%
Ti
1.00 · 10.0%
Os
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1285
eV/atom
Formation energy
-2.1944
eV/atom
Corrected total energy
-72.7529
eV
Raw total energy
-68.5392
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0161
eV
DOS at Fermi level
2.6546
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

Rb3(OsO4)2 Rb2Ti2O5 Rb(OsO3)2

Computed at

2023-01-15 04:53:45.149361

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: agm004922232).

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 agm004922232
data_agm004922232
_cell_length_a     5.62838
_cell_length_b     5.62838
_cell_length_c     5.63240
_cell_angle_alpha  119.94640
_cell_angle_beta   119.94636
_cell_angle_gamma  90.01736
_cell_volume       126.35211
_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 0.74973 0.25058 0.49981 1.00000
  Rb2 Rb 0.25008 0.75022 0.49981 1.00000
  Ti1 Ti 0.49991 0.50041 0.99982 1.00000
  Os1 Os 0.99990 0.00040 0.99980 1.00000
  O1 O 0.75451 0.75501 0.00002 1.00000
  O2 O 0.75528 0.75577 0.51038 1.00000
  O3 O 0.24528 0.24577 0.99955 1.00000
  O4 O 0.75472 0.24557 0.99979 1.00000
  O5 O 0.24450 0.24500 0.48917 1.00000
  O6 O 0.24506 0.75521 0.99979 1.00000
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