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LiNb2Te4Cl10O

Alexandria ALEX

Alex-ID: agm011229079 · Space group: P1 (#1)

Basic Information

Formula
LiNb2Te4Cl10O
Alex-ID
agm011229079
Elements
5
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
612.48
ų
Cell a
7.3625
Å
Cell b
9.0728
Å
Cell c
9.7135
Å
α angle
98.56
°
β angle
94.24
°
γ angle
105.93
°

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
0.0225
eV/atom
Formation energy
-1.4567
eV/atom
Corrected total energy
-78.3383
eV
Raw total energy
-77.6360
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0698
eV
DOS at Fermi level
7.2846
Total magnetisation
1.0856
μB

Additional Information

Prototype ID

ABC2D4E10_63_spg2

Decomposition

NbCl3O NbCl5 Nb2Te4Cl10O LiCl Te

Computed at

2024-03-17 14:46:13.552415

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: agm011229079).

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 agm011229079
data_agm011229079
_cell_length_a     7.36249
_cell_length_b     9.07284
_cell_length_c     9.71350
_cell_angle_alpha  98.56324
_cell_angle_beta   94.23710
_cell_angle_gamma  105.92718
_cell_volume       612.47697
_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 0.57524 0.00492 0.56759 1.00000
  Nb1 Nb 0.50704 0.37384 0.62418 1.00000
  Nb2 Nb 0.50427 0.64659 0.35902 1.00000
  Te1 Te 0.92896 0.06860 0.15321 1.00000
  Te2 Te 0.14263 0.89303 0.83725 1.00000
  Te3 Te 0.24134 0.17179 0.01689 1.00000
  Te4 Te 0.82565 0.79063 0.96977 1.00000
  Cl1 Cl 0.53853 0.16245 0.77638 1.00000
  Cl2 Cl 0.65227 0.22651 0.45644 1.00000
  Cl3 Cl 0.20292 0.20686 0.53753 1.00000
  Cl4 Cl 0.83036 0.51401 0.73319 1.00000
  Cl5 Cl 0.69908 0.52712 0.23320 1.00000
  Cl6 Cl 0.39269 0.49908 0.81453 1.00000
  Cl7 Cl 0.21468 0.47182 0.23670 1.00000
  Cl8 Cl 0.77517 0.84356 0.49891 1.00000
  Cl9 Cl 0.30647 0.78392 0.48858 1.00000
  Cl10 Cl 0.51154 0.81892 0.18628 1.00000
  O1 O 0.50115 0.51509 0.50322 1.00000
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