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Rb2Ti(BO3)2

Alexandria ALEX

Alex-ID: agm002199698 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Rb2Ti(BO3)2
Alex-ID
agm002199698
Elements
4
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
148.35
ų
Cell a
5.2191
Å
Cell b
5.2191
Å
Cell c
6.9736
Å
α angle
68.02
°
β angle
68.02
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Ti(BO3)2
B
2.00 · 18.2%
O
6.00 · 54.5%
Rb
2.00 · 18.2%
Ti
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0447
eV/atom
Formation energy
-2.8355
eV/atom
Corrected total energy
-84.1242
eV
Raw total energy
-79.9105
eV

Electronic Structure

Indirect band gap
1.7732
eV
Direct band gap
1.7732
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_26_spg166

Decomposition

Rb2Ti4O9 Rb2B4O7 RbBO2

Computed at

2018-07-14 10:12:36

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: agm002199698).

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 agm002199698
data_agm002199698
_cell_length_a     5.21908
_cell_length_b     5.21908
_cell_length_c     6.97358
_cell_angle_alpha  68.02252
_cell_angle_beta   68.02252
_cell_angle_gamma  60.00343
_cell_volume       148.35464
_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
  B1 B 0.60813 0.60813 0.17588 1.00000
  B2 B 0.39187 0.39187 0.82412 1.00000
  O1 O 0.75958 0.29855 0.18257 1.00000
  O2 O 0.70145 0.24042 0.81743 1.00000
  O3 O 0.24052 0.24052 0.81716 1.00000
  O4 O 0.24042 0.70145 0.81743 1.00000
  O5 O 0.29855 0.75958 0.18257 1.00000
  O6 O 0.75948 0.75948 0.18284 1.00000
  Rb1 Rb 0.78915 0.78915 0.63242 1.00000
  Rb2 Rb 0.21085 0.21085 0.36758 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
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