Navigation

HEAS Data Platform · Materials Science Database

LiNb2Te4Cl10O

Alexandria ALEX

Alex-ID: agm005246783 · Space group: P1 (#1)

Basic Information

Formula
LiNb2Te4Cl10O
Alex-ID
agm005246783
Elements
5
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
600.75
ų
Cell a
7.2765
Å
Cell b
8.9048
Å
Cell c
9.5715
Å
α angle
97.38
°
β angle
89.52
°
γ angle
102.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiNb2Te4Cl10O
Li
1.00 · 5.6%
Nb
2.00 · 11.1%
Te
4.00 · 22.2%
Cl
10.00 · 55.6%
O
1.00 · 5.6%

Energy & Stability

Energy above hull
0.0541
eV/atom
Formation energy
-1.4251
eV/atom
Corrected total energy
-77.7685
eV
Raw total energy
-77.0662
eV

Electronic Structure

Indirect band gap
0.1166
eV
Direct band gap
0.1523
eV
DOS at Fermi level
4.6610
Total magnetisation
1.1464
μB

Additional Information

Prototype ID

ABC2D4E10_36_spg1

Decomposition

NbCl3O NbCl5 Nb2Te4Cl10O LiCl Te

Computed at

2023-05-07 15:36:36.554416

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: agm005246783).

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 agm005246783
data_agm005246783
_cell_length_a     7.27650
_cell_length_b     8.90481
_cell_length_c     9.57150
_cell_angle_alpha  97.38239
_cell_angle_beta   89.52114
_cell_angle_gamma  102.32932
_cell_volume       600.75133
_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 0.55448 0.69303 0.67212 1.00000
  Nb1 Nb 0.45947 0.62160 0.35847 1.00000
  Nb2 Nb 0.52295 0.34492 0.62801 1.00000
  Te1 Te 0.88876 0.95384 0.82396 1.00000
  Te2 Te 0.94116 0.21038 0.02326 1.00000
  Te3 Te 0.11339 0.82003 0.98088 1.00000
  Te4 Te 0.18997 0.08780 0.16619 1.00000
  Cl1 Cl 0.57433 0.19439 0.81134 1.00000
  Cl2 Cl 0.60748 0.48530 0.18356 1.00000
  Cl3 Cl 0.23513 0.18015 0.56156 1.00000
  Cl4 Cl 0.80729 0.54548 0.71156 1.00000
  Cl5 Cl 0.36441 0.50141 0.80142 1.00000
  Cl6 Cl 0.70236 0.22161 0.46875 1.00000
  Cl7 Cl 0.15248 0.47237 0.28568 1.00000
  Cl8 Cl 0.30886 0.76837 0.54294 1.00000
  Cl9 Cl 0.75060 0.78932 0.44715 1.00000
  Cl10 Cl 0.43223 0.81394 0.20078 1.00000
  O1 O 0.48724 0.48891 0.49666 1.00000
Get direct link