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RbTi2O6

Alexandria ALEX

Alex-ID: agm097129462 · Space group: Pm (#6)

Basic Information

Formula
RbTi2O6
Alex-ID
agm097129462
Elements
3
Sites
9
Space group
Pm (#6)
Crystal system
monoclinic
Volume
153.91
ų
Cell a
3.3235
Å
Cell b
5.2074
Å
Cell c
9.1180
Å
α angle
102.75
°
β angle
90.10
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTi2O6
Rb
1.00 · 11.1%
Ti
2.00 · 22.2%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1424
eV/atom
Formation energy
-2.6868
eV/atom
Corrected total energy
-70.6876
eV
Raw total energy
-66.4739
eV

Electronic Structure

Indirect band gap
0.4520
eV
Direct band gap
0.4686
eV
DOS at Fermi level
0.7542
Total magnetisation
1.0024
μB

Additional Information

Prototype ID

AB2C6_909_spg71

Decomposition

Rb2Ti6O13 TiO2 RbO4

Computed at

2025-04-08 14:20:41

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: agm097129462).

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 agm097129462
data_agm097129462
_cell_length_a     3.32349
_cell_length_b     5.20739
_cell_length_c     9.11803
_cell_angle_alpha  102.75004
_cell_angle_beta   90.09757
_cell_angle_gamma  89.97792
_cell_volume       153.91158
_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 0.61295 0.79596 0.25768 1.00000
  Ti1 Ti 0.11093 0.26231 0.90436 1.00000
  Ti2 Ti 0.10974 0.65782 0.65293 1.00000
  O1 O 0.61121 0.40575 0.97092 1.00000
  O2 O 0.60929 0.68552 0.55903 1.00000
  O3 O 0.11222 0.12386 0.11675 1.00000
  O4 O 0.11009 0.35598 0.71404 1.00000
  O5 O 0.11319 0.30550 0.24693 1.00000
  O6 O 0.11037 0.90725 0.82735 1.00000
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