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LiTeO2

Alexandria ALEX

Alex-ID: agm003637460 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
LiTeO2
Alex-ID
agm003637460
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
239.63
ų
Cell a
3.1725
Å
Cell b
6.5565
Å
Cell c
11.5203
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTeO2
Li
4.00 · 25.0%
Te
4.00 · 25.0%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1613
eV/atom
Formation energy
-1.6359
eV/atom
Corrected total energy
-86.0619
eV
Raw total energy
-80.4436
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8317
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_2603_spg62

Decomposition

Li2Te2O5 Li2TeO3 Te

Computed at

2022-04-14 15:16:00.651960

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: agm003637460).

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 agm003637460
data_agm003637460
_cell_length_a     3.17252
_cell_length_b     6.55648
_cell_length_c     11.52034
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       239.62944
_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 0.75000 0.44965 0.60081 1.00000
  Li2 Li 0.25000 0.05035 0.10081 1.00000
  Li3 Li 0.25000 0.55035 0.39919 1.00000
  Li4 Li 0.75000 0.94965 0.89919 1.00000
  Te1 Te 0.75000 0.08396 0.36383 1.00000
  Te2 Te 0.25000 0.41604 0.86383 1.00000
  Te3 Te 0.25000 0.91604 0.63617 1.00000
  Te4 Te 0.75000 0.58396 0.13617 1.00000
  O1 O 0.75000 0.33739 0.44180 1.00000
  O2 O 0.25000 0.16261 0.94180 1.00000
  O3 O 0.25000 0.66261 0.55820 1.00000
  O4 O 0.75000 0.83739 0.05820 1.00000
  O5 O 0.75000 0.68084 0.29084 1.00000
  O6 O 0.25000 0.81916 0.79084 1.00000
  O7 O 0.25000 0.31916 0.70916 1.00000
  O8 O 0.75000 0.18084 0.20916 1.00000
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