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Li3Nb(VSe3)2

Alexandria ALEX

Alex-ID: agm004636742 · Space group: C2/m (#12)

Basic Information

Formula
Li3Nb(VSe3)2
Alex-ID
agm004636742
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
218.16
ų
Cell a
6.2068
Å
Cell b
6.2068
Å
Cell c
6.9666
Å
α angle
98.23
°
β angle
98.23
°
γ angle
121.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Nb(VSe3)2
Li
3.00 · 25.0%
Nb
1.00 · 8.3%
V
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1041
eV/atom
Formation energy
-0.8823
eV/atom
Corrected total energy
-65.5793
eV
Raw total energy
-65.5793
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0161
eV
DOS at Fermi level
2.7518
Total magnetisation
0.1462
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Li5(VSe2)7 Li5(NbSe2)7 V3Se4 Li2Se

Computed at

2022-06-27 19:39:41.544554

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: agm004636742).

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 agm004636742
data_agm004636742
_cell_length_a     6.20680
_cell_length_b     6.20680
_cell_length_c     6.96658
_cell_angle_alpha  98.22669
_cell_angle_beta   98.22669
_cell_angle_gamma  121.74003
_cell_volume       218.16150
_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 0.17529 0.82471 0.50000 1.00000
  Li2 Li 0.82471 0.17529 0.50000 1.00000
  Li3 Li 0.50000 0.50000 0.50000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  V1 V 0.37078 0.62922 0.00000 1.00000
  V2 V 0.62922 0.37078 0.00000 1.00000
  Se1 Se 0.92813 0.57593 0.77801 1.00000
  Se2 Se 0.75304 0.75304 0.25913 1.00000
  Se3 Se 0.07187 0.42407 0.22199 1.00000
  Se4 Se 0.57593 0.92813 0.77801 1.00000
  Se5 Se 0.24696 0.24696 0.74087 1.00000
  Se6 Se 0.42407 0.07187 0.22199 1.00000
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