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Rb5Ti2O6

Alexandria ALEX

Alex-ID: agm005647989 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Rb5Ti2O6
Alex-ID
agm005647989
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
647.50
ų
Cell a
3.5154
Å
Cell b
13.2932
Å
Cell c
13.8560
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5Ti2O6
Rb
10.00 · 38.5%
Ti
4.00 · 15.4%
O
12.00 · 46.2%

Energy & Stability

Energy above hull
0.1231
eV/atom
Formation energy
-2.4208
eV/atom
Corrected total energy
-163.6947
eV
Raw total energy
-155.2672
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
3.1550
Total magnetisation
0.4484
μB

Additional Information

Prototype ID

A2B5C6_133_spg55

Decomposition

Rb2TiO3 Rb

Computed at

2023-06-20 18:55:51.146945

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: agm005647989).

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 agm005647989
data_agm005647989
_cell_length_a     3.51538
_cell_length_b     13.29322
_cell_length_c     13.85602
_cell_angle_alpha  89.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       647.50131
_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 0.50000 0.37266 0.52221 1.00000
  Rb2 Rb 0.50000 0.62734 0.47779 1.00000
  Rb3 Rb 0.50000 0.87266 0.97779 1.00000
  Rb4 Rb 0.50000 0.12734 0.02221 1.00000
  Rb5 Rb 0.50000 0.77743 0.23277 1.00000
  Rb6 Rb 0.50000 0.22257 0.76723 1.00000
  Rb7 Rb 0.50000 0.27743 0.26723 1.00000
  Rb8 Rb 0.50000 0.72257 0.73277 1.00000
  Rb9 Rb 0.50000 0.50000 0.00000 1.00000
  Rb10 Rb 0.50000 0.00000 0.50000 1.00000
  Ti1 Ti 0.00000 0.51832 0.26923 1.00000
  Ti2 Ti 0.00000 0.48168 0.73077 1.00000
  Ti3 Ti 0.00000 0.01832 0.23077 1.00000
  Ti4 Ti 0.00000 0.98168 0.76923 1.00000
  O1 O 0.00000 0.43011 0.36555 1.00000
  O2 O 0.00000 0.56989 0.63445 1.00000
  O3 O 0.00000 0.93011 0.13445 1.00000
  O4 O 0.00000 0.06989 0.86555 1.00000
  O5 O 0.50000 0.50059 0.20533 1.00000
  O6 O 0.50000 0.49941 0.79467 1.00000
  O7 O 0.50000 0.00059 0.29467 1.00000
  O8 O 0.50000 0.99941 0.70533 1.00000
  O9 O 0.00000 0.64112 0.31915 1.00000
  O10 O 0.00000 0.35888 0.68085 1.00000
  O11 O 0.00000 0.14112 0.18085 1.00000
  O12 O 0.00000 0.85888 0.81915 1.00000
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