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Li2Ti2Sb2O

Alexandria ALEX

Alex-ID: agm003258587 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Li2Ti2Sb2O
Alex-ID
agm003258587
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
124.52
ų
Cell a
7.9687
Å
Cell b
7.9687
Å
Cell c
7.9687
Å
α angle
150.22
°
β angle
150.22
°
γ angle
42.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ti2Sb2O
Li
2.00 · 28.6%
Ti
2.00 · 28.6%
Sb
2.00 · 28.6%
O
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2553
eV/atom
Corrected total energy
-41.6078
eV
Raw total energy
-40.9055
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0264
eV
DOS at Fermi level
3.8327
Total magnetisation
0.0032
μB

Additional Information

Prototype ID

AB2C2D2_1_spg139

Decomposition

Li2Ti2Sb2O

Computed at

2021-12-03 06:30:04.004070

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: agm003258587).

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 agm003258587
data_agm003258587
_cell_length_a     7.96867
_cell_length_b     7.96867
_cell_length_c     7.96867
_cell_angle_alpha  150.21943
_cell_angle_beta   150.21943
_cell_angle_gamma  42.61939
_cell_volume       124.51519
_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 0.66850 0.66850 0.00000 1.00000
  Li2 Li 0.33150 0.33150 0.00000 1.00000
  Ti1 Ti 0.50000 0.00000 0.50000 1.00000
  Ti2 Ti 0.00000 0.50000 0.50000 1.00000
  Sb1 Sb 0.86051 0.86051 0.00000 1.00000
  Sb2 Sb 0.13949 0.13949 0.00000 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
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