Navigation

HEAS Data Platform · Materials Science Database

Li(NbCl3)2

Alexandria ALEX

Alex-ID: agm003500599 · Space group: C2/c (#15)

Basic Information

Formula
Li(NbCl3)2
Alex-ID
agm003500599
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
447.71
ų
Cell a
6.2278
Å
Cell b
9.3791
Å
Cell c
9.3791
Å
α angle
61.31
°
β angle
71.77
°
γ angle
71.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(NbCl3)2
Li
2.00 · 11.1%
Nb
4.00 · 22.2%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.3177
eV/atom
Formation energy
-1.4757
eV/atom
Corrected total energy
-85.7158
eV
Raw total energy
-85.7158
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0350
eV
DOS at Fermi level
10.8278
Total magnetisation
4.8658
μB

Additional Information

Prototype ID

AB2C6_1408_spg15

Decomposition

LiNb6Cl19 LiNb3Cl8 LiCl

Computed at

2022-04-21 16:55:02.020181

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: agm003500599).

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 agm003500599
data_agm003500599
_cell_length_a     6.22778
_cell_length_b     9.37913
_cell_length_c     9.37913
_cell_angle_alpha  61.31410
_cell_angle_beta   71.77312
_cell_angle_gamma  71.77312
_cell_volume       447.71066
_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 0.25000 0.01295 0.98705 1.00000
  Li2 Li 0.75000 0.98705 0.01295 1.00000
  Nb1 Nb 0.24741 0.70522 0.78934 1.00000
  Nb2 Nb 0.25259 0.21066 0.29478 1.00000
  Nb3 Nb 0.75259 0.29478 0.21066 1.00000
  Nb4 Nb 0.74741 0.78934 0.70522 1.00000
  Cl1 Cl 0.61326 0.62542 0.62153 1.00000
  Cl2 Cl 0.88674 0.37847 0.37458 1.00000
  Cl3 Cl 0.38674 0.37458 0.37847 1.00000
  Cl4 Cl 0.11326 0.62153 0.62542 1.00000
  Cl5 Cl 0.79643 0.99421 0.40813 1.00000
  Cl6 Cl 0.70357 0.59187 0.00579 1.00000
  Cl7 Cl 0.20357 0.00579 0.59187 1.00000
  Cl8 Cl 0.29643 0.40813 0.99421 1.00000
  Cl9 Cl 0.10171 0.78831 0.02515 1.00000
  Cl10 Cl 0.39829 0.97485 0.21169 1.00000
  Cl11 Cl 0.89829 0.21169 0.97485 1.00000
  Cl12 Cl 0.60171 0.02515 0.78831 1.00000
Get direct link