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LiNbTe2WO12

Alexandria ALEX

Alex-ID: agm005236526 · Space group: P1 (#1)

Basic Information

Formula
LiNbTe2WO12
Alex-ID
agm005236526
Elements
5
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
209.97
ų
Cell a
5.1955
Å
Cell b
5.3956
Å
Cell c
7.5020
Å
α angle
93.18
°
β angle
90.18
°
γ angle
89.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiNbTe2WO12
Li
1.00 · 5.9%
Nb
1.00 · 5.9%
Te
2.00 · 11.8%
W
1.00 · 5.9%
O
12.00 · 70.6%

Energy & Stability

Energy above hull
0.0208
eV/atom
Formation energy
-1.9919
eV/atom
Corrected total energy
-124.5812
eV
Raw total energy
-111.8027
eV

Electronic Structure

Indirect band gap
1.8394
eV
Direct band gap
1.8807
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2E12_0_spg1

Decomposition

TeO3 Li2TeO4 WO3 Nb2O5

Computed at

2023-05-07 11:34:16.202861

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: agm005236526).

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 agm005236526
data_agm005236526
_cell_length_a     5.19546
_cell_length_b     5.39561
_cell_length_c     7.50198
_cell_angle_alpha  93.18449
_cell_angle_beta   90.17560
_cell_angle_gamma  89.93380
_cell_volume       209.97455
_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 0.00253 0.57028 0.71558 1.00000
  Nb1 Nb 0.49888 0.50153 0.48619 1.00000
  Te1 Te 0.50001 0.50405 0.99336 1.00000
  Te2 Te 0.99847 0.00747 0.49941 1.00000
  W1 W 0.00192 0.00774 0.00374 1.00000
  O1 O 0.30124 0.19177 0.44878 1.00000
  O2 O 0.09841 0.98731 0.75289 1.00000
  O3 O 0.29587 0.79968 0.05260 1.00000
  O4 O 0.18929 0.70206 0.45844 1.00000
  O5 O 0.80348 0.69520 0.93868 1.00000
  O6 O 0.37939 0.49917 0.75435 1.00000
  O7 O 0.60102 0.50343 0.23925 1.00000
  O8 O 0.20250 0.29947 0.05079 1.00000
  O9 O 0.81829 0.30970 0.56088 1.00000
  O10 O 0.70232 0.20185 0.94807 1.00000
  O11 O 0.89392 0.00491 0.24922 1.00000
  O12 O 0.71248 0.79999 0.55496 1.00000
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