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Li3Nb3TeO12

Alexandria ALEX

Alex-ID: agm005278080 · Space group: P1 (#1)

Basic Information

Formula
Li3Nb3TeO12
Alex-ID
agm005278080
Elements
4
Sites
19
Space group
P1 (#1)
Crystal system
triclinic
Volume
218.89
ų
Cell a
5.2061
Å
Cell b
5.5287
Å
Cell c
7.6270
Å
α angle
85.65
°
β angle
89.77
°
γ angle
89.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Nb3TeO12
Li
3.00 · 15.8%
Nb
3.00 · 15.8%
Te
1.00 · 5.3%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0180
eV/atom
Formation energy
-2.5888
eV/atom
Corrected total energy
-147.7788
eV
Raw total energy
-139.3513
eV

Electronic Structure

Indirect band gap
2.0764
eV
Direct band gap
2.1198
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D12_5_spg1

Decomposition

LiNb3O8 Li2TeO4

Computed at

2023-05-07 20:34:19.257216

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: agm005278080).

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 agm005278080
data_agm005278080
_cell_length_a     5.20607
_cell_length_b     5.52874
_cell_length_c     7.62704
_cell_angle_alpha  85.65458
_cell_angle_beta   89.77060
_cell_angle_gamma  89.74118
_cell_volume       218.89424
_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 0.50316 0.00231 0.75299 1.00000
  Li2 Li 0.49326 0.98673 0.25023 1.00000
  Li3 Li 0.00211 0.49664 0.74358 1.00000
  Nb1 Nb 0.49789 0.55966 0.52934 1.00000
  Nb2 Nb 0.49248 0.56934 0.03369 1.00000
  Nb3 Nb 0.99830 0.06157 0.52795 1.00000
  Te1 Te 0.00099 0.08068 0.03624 1.00000
  O1 O 0.69831 0.90219 0.98390 1.00000
  O2 O 0.32177 0.91204 0.49285 1.00000
  O3 O 0.80811 0.78421 0.61234 1.00000
  O4 O 0.20998 0.80359 0.10879 1.00000
  O5 O 0.37880 0.60936 0.79857 1.00000
  O6 O 0.59792 0.60147 0.29156 1.00000
  O7 O 0.81494 0.38855 0.98035 1.00000
  O8 O 0.18368 0.39822 0.50804 1.00000
  O9 O 0.69720 0.28055 0.60952 1.00000
  O10 O 0.30034 0.27410 0.10894 1.00000
  O11 O 0.12966 0.10618 0.79897 1.00000
  O12 O 0.87315 0.08505 0.28255 1.00000
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