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Li(VSe2)4

Alexandria ALEX

Alex-ID: agm003671349 · Space group: F-43m (#216)

Alexandria Database API

Basic Information

Formula
Li(VSe2)4
Alex-ID
agm003671349
Elements
3
Sites
13
Space group
F-43m (#216)
Crystal system
cubic
Volume
268.67
ų
Cell a
7.2429
Å
Cell b
7.2429
Å
Cell c
7.2429
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(VSe2)4
Li
1.00 · 7.7%
V
4.00 · 30.8%
Se
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0591
eV/atom
Formation energy
-0.7243
eV/atom
Corrected total energy
-75.7289
eV
Raw total energy
-75.7289
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6674
Total magnetisation
5.2688
μB

Additional Information

Prototype ID

AB4C8_112_spg216

Decomposition

Li9(VSe2)14 VSe2

Computed at

2022-04-20 22:07:39.099982

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: agm003671349).

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 agm003671349
data_agm003671349
_cell_length_a     7.24287
_cell_length_b     7.24287
_cell_length_c     7.24287
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       268.66883
_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 0.75000 0.75000 0.75000 1.00000
  V1 V 0.91584 0.36139 0.36139 1.00000
  V2 V 0.36139 0.91584 0.36139 1.00000
  V3 V 0.36139 0.36139 0.91584 1.00000
  V4 V 0.36139 0.36139 0.36139 1.00000
  Se1 Se 0.63675 0.12108 0.12108 1.00000
  Se2 Se 0.12108 0.63675 0.12108 1.00000
  Se3 Se 0.12108 0.12108 0.63675 1.00000
  Se4 Se 0.12108 0.12108 0.12108 1.00000
  Se5 Se 0.16058 0.61314 0.61314 1.00000
  Se6 Se 0.61314 0.16058 0.61314 1.00000
  Se7 Se 0.61314 0.61314 0.16058 1.00000
  Se8 Se 0.61314 0.61314 0.61314 1.00000
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