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Rb3LiTi7O16

Alexandria ALEX

Alex-ID: agm008963992 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Rb3LiTi7O16
Alex-ID
agm008963992
Elements
4
Sites
27
Space group
Cm (#8)
Crystal system
monoclinic
Volume
382.99
ų
Cell a
7.1252
Å
Cell b
7.1252
Å
Cell c
8.4975
Å
α angle
83.51
°
β angle
83.51
°
γ angle
114.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3LiTi7O16
Rb
3.00 · 11.1%
Li
1.00 · 3.7%
Ti
7.00 · 25.9%
O
16.00 · 59.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.2468
eV/atom
Corrected total energy
-227.0757
eV
Raw total energy
-215.8391
eV

Electronic Structure

Indirect band gap
2.8071
eV
Direct band gap
2.8106
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7D16_1_spg1

Decomposition

Rb3LiTi7O16

Computed at

2024-11-02 01:22:41.503428

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: agm008963992).

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 agm008963992
data_agm008963992
_cell_length_a     7.12525
_cell_length_b     7.12525
_cell_length_c     8.49748
_cell_angle_alpha  83.50986
_cell_angle_beta   83.50986
_cell_angle_gamma  114.77473
_cell_volume       382.99287
_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 0.30368 0.30368 0.96023 1.00000
  Rb2 Rb 0.62792 0.96062 0.00637 1.00000
  Rb3 Rb 0.96062 0.62792 0.00637 1.00000
  Li1 Li 0.14531 0.14531 0.62998 1.00000
  Ti1 Ti 0.90682 0.39092 0.63234 1.00000
  Ti2 Ti 0.57642 0.33072 0.37723 1.00000
  Ti3 Ti 0.33072 0.57642 0.37723 1.00000
  Ti4 Ti 0.83896 0.08582 0.37622 1.00000
  Ti5 Ti 0.65456 0.65456 0.61285 1.00000
  Ti6 Ti 0.39092 0.90682 0.63234 1.00000
  Ti7 Ti 0.08582 0.83896 0.37622 1.00000
  O1 O 0.73802 0.49542 0.75230 1.00000
  O2 O 0.82140 0.57385 0.42121 1.00000
  O3 O 0.97774 0.26130 0.78136 1.00000
  O4 O 0.42457 0.42457 0.54943 1.00000
  O5 O 0.66593 0.16393 0.56198 1.00000
  O6 O 0.91105 0.91105 0.54961 1.00000
  O7 O 0.48355 0.48355 0.23414 1.00000
  O8 O 0.73940 0.23976 0.23996 1.00000
  O9 O 0.32764 0.06206 0.43357 1.00000
  O10 O 0.49542 0.73802 0.75230 1.00000
  O11 O 0.06206 0.32764 0.43357 1.00000
  O12 O 0.26130 0.97774 0.78136 1.00000
  O13 O 0.57385 0.82140 0.42121 1.00000
  O14 O 0.99844 0.99844 0.23409 1.00000
  O15 O 0.16393 0.66593 0.56198 1.00000
  O16 O 0.23976 0.73940 0.23996 1.00000
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