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LiNbSe3

Alexandria ALEX

Alex-ID: agm003095752 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
LiNbSe3
Alex-ID
agm003095752
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
487.28
ų
Cell a
13.3690
Å
Cell b
8.9510
Å
Cell c
8.9510
Å
α angle
94.27
°
β angle
130.71
°
γ angle
49.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiNbSe3
Nb
4.00 · 20.0%
Se
12.00 · 60.0%
Li
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1319
eV/atom
Formation energy
-0.7789
eV/atom
Corrected total energy
-105.4001
eV
Raw total energy
-105.4001
eV

Electronic Structure

Indirect band gap
0.0094
eV
Direct band gap
0.1967
eV
DOS at Fermi level
0.1210
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1783_spg15

Decomposition

Nb2Se9 Li9(NbSe2)14 Li2Se

Computed at

2015-10-03 04:09:48

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: agm003095752).

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 agm003095752
data_agm003095752
_cell_length_a     13.36904
_cell_length_b     8.95101
_cell_length_c     8.95101
_cell_angle_alpha  94.26904
_cell_angle_beta   130.71097
_cell_angle_gamma  49.28903
_cell_volume       487.28098
_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
  Nb1 Nb 0.75000 0.15695 0.65695 1.00000
  Nb2 Nb 0.25000 0.84305 0.34305 1.00000
  Nb3 Nb 0.75000 0.51422 0.01422 1.00000
  Nb4 Nb 0.25000 0.48578 0.98578 1.00000
  Se1 Se 0.36379 0.44175 0.39840 1.00000
  Se2 Se 0.13621 0.89840 0.94175 1.00000
  Se3 Se 0.63621 0.55825 0.60160 1.00000
  Se4 Se 0.86379 0.10160 0.05825 1.00000
  Se5 Se 0.12129 0.22273 0.21175 1.00000
  Se6 Se 0.37871 0.71175 0.72273 1.00000
  Se7 Se 0.87871 0.77727 0.78825 1.00000
  Se8 Se 0.62129 0.28825 0.27727 1.00000
  Se9 Se 0.62234 0.88384 0.89282 1.00000
  Se10 Se 0.87766 0.39282 0.38384 1.00000
  Se11 Se 0.37766 0.11616 0.10718 1.00000
  Se12 Se 0.12234 0.60718 0.61616 1.00000
  Li1 Li 0.25576 0.33760 0.49492 1.00000
  Li2 Li 0.24424 0.99492 0.83760 1.00000
  Li3 Li 0.74424 0.66240 0.50508 1.00000
  Li4 Li 0.75576 0.00508 0.16240 1.00000
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