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LiYb4Ti2O10

Alexandria ALEX

Alex-ID: agm005273757 · Space group: C2 (#5)

Basic Information

Formula
LiYb4Ti2O10
Alex-ID
agm005273757
Elements
4
Sites
17
Space group
C2 (#5)
Crystal system
monoclinic
Volume
211.89
ų
Cell a
6.2302
Å
Cell b
6.2302
Å
Cell c
7.4192
Å
α angle
72.93
°
β angle
72.93
°
γ angle
51.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiYb4Ti2O10
Li
1.00 · 5.9%
Yb
4.00 · 23.5%
Ti
2.00 · 11.8%
O
10.00 · 58.8%

Energy & Stability

Energy above hull
0.1722
eV/atom
Formation energy
-3.1944
eV/atom
Corrected total energy
-127.6941
eV
Raw total energy
-120.6712
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
41.8703
Total magnetisation
3.1279
μB

Additional Information

Prototype ID

AB2C4D10_48_spg5

Decomposition

Li2TiO3 Yb2O3 LiO8 YbTiO3

Computed at

2023-05-07 14:32:06.507860

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: agm005273757).

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 agm005273757
data_agm005273757
_cell_length_a     6.23016
_cell_length_b     6.23016
_cell_length_c     7.41915
_cell_angle_alpha  72.92849
_cell_angle_beta   72.92849
_cell_angle_gamma  51.08872
_cell_volume       211.88535
_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
  Li1 Li 0.22918 0.77082 0.50000 1.00000
  Yb1 Yb 0.40525 0.24394 0.57604 1.00000
  Yb2 Yb 0.30608 0.37030 0.06945 1.00000
  Yb3 Yb 0.75606 0.59475 0.42396 1.00000
  Yb4 Yb 0.62970 0.69392 0.93055 1.00000
  Ti1 Ti 0.99653 0.01513 0.23013 1.00000
  Ti2 Ti 0.98487 0.00347 0.76987 1.00000
  O1 O 0.16191 0.60738 0.75188 1.00000
  O2 O 0.64225 0.10326 0.26112 1.00000
  O3 O 0.12127 0.59695 0.36364 1.00000
  O4 O 0.40305 0.87873 0.63636 1.00000
  O5 O 0.62902 0.06503 0.86204 1.00000
  O6 O 0.93497 0.37098 0.13796 1.00000
  O7 O 0.39262 0.83809 0.24812 1.00000
  O8 O 0.87512 0.12488 0.50000 1.00000
  O9 O 0.89674 0.35775 0.73888 1.00000
  O10 O 0.16038 0.83962 0.00000 1.00000
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