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RbCeTi2O6

Alexandria ALEX

Alex-ID: agm017157533 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
RbCeTi2O6
Alex-ID
agm017157533
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
341.72
ų
Cell a
7.5547
Å
Cell b
7.5547
Å
Cell c
6.2002
Å
α angle
79.33
°
β angle
100.67
°
γ angle
92.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCeTi2O6
Rb
2.00 · 10.0%
Ce
2.00 · 10.0%
Ti
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0198
eV/atom
Formation energy
-3.3924
eV/atom
Corrected total energy
-172.7293
eV
Raw total energy
-164.3018
eV

Electronic Structure

Indirect band gap
0.0674
eV
Direct band gap
0.0847
eV
DOS at Fermi level
10.9644
Total magnetisation
2.1515
μB

Additional Information

Prototype ID

ABC2D6_13_spg15

Decomposition

Rb2Ti4O9 Rb2Ti2O5 Ce5Ti2O12 Ce3Ti4O12

Computed at

2025-03-23 06:02:59

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: agm017157533).

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 agm017157533
data_agm017157533
_cell_length_a     7.55468
_cell_length_b     7.55468
_cell_length_c     6.20025
_cell_angle_alpha  79.33071
_cell_angle_beta   100.66929
_cell_angle_gamma  92.58640
_cell_volume       341.71716
_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 0.68554 0.68554 0.25000 1.00000
  Rb2 Rb 0.31446 0.31446 0.75000 1.00000
  Ce1 Ce 0.10404 0.10404 0.25000 1.00000
  Ce2 Ce 0.89596 0.89596 0.75000 1.00000
  Ti1 Ti 0.62860 0.20342 0.29103 1.00000
  Ti2 Ti 0.20342 0.62860 0.20897 1.00000
  Ti3 Ti 0.37140 0.79658 0.70897 1.00000
  Ti4 Ti 0.79658 0.37140 0.79103 1.00000
  O1 O 0.81251 0.03827 0.37084 1.00000
  O2 O 0.03827 0.81251 0.12916 1.00000
  O3 O 0.18749 0.96173 0.62916 1.00000
  O4 O 0.96173 0.18749 0.87084 1.00000
  O5 O 0.40679 0.11087 0.22758 1.00000
  O6 O 0.11087 0.40679 0.27242 1.00000
  O7 O 0.59321 0.88913 0.77242 1.00000
  O8 O 0.88913 0.59321 0.72758 1.00000
  O9 O 0.64671 0.32988 0.52825 1.00000
  O10 O 0.32988 0.64671 0.97175 1.00000
  O11 O 0.35329 0.67012 0.47175 1.00000
  O12 O 0.67012 0.35329 0.02825 1.00000
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