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V2InSe6

Alexandria ALEX

Alex-ID: agm003485871 · Space group: P4_2/mnm (#136)

Alexandria Database API

Basic Information

Formula
V2InSe6
Alex-ID
agm003485871
Elements
3
Sites
18
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
426.47
ų
Cell a
6.0789
Å
Cell b
6.0789
Å
Cell c
11.5408
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2InSe6
V
4.00 · 22.2%
In
2.00 · 11.1%
Se
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2263
eV/atom
Formation energy
-0.3905
eV/atom
Corrected total energy
-90.9295
eV
Raw total energy
-90.9295
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
12.4438
Total magnetisation
2.8780
μB

Additional Information

Prototype ID

AB2C6_458_spg136

Decomposition

V2Se9 In2Se3 VSe2

Computed at

2022-03-12 04:09:51.733298

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: agm003485871).

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 agm003485871
data_agm003485871
_cell_length_a     6.07892
_cell_length_b     6.07892
_cell_length_c     11.54077
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       426.46839
_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
  V1 V 0.50000 0.50000 0.32827 1.00000
  V2 V 0.50000 0.50000 0.67173 1.00000
  V3 V 0.00000 0.00000 0.17173 1.00000
  V4 V 0.00000 0.00000 0.82827 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
  In2 In 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.70828 0.70828 0.18305 1.00000
  Se2 Se 0.70828 0.70828 0.81695 1.00000
  Se3 Se 0.67596 0.67596 0.50000 1.00000
  Se4 Se 0.82404 0.17596 0.00000 1.00000
  Se5 Se 0.79172 0.20828 0.31695 1.00000
  Se6 Se 0.79172 0.20828 0.68305 1.00000
  Se7 Se 0.20828 0.79172 0.31695 1.00000
  Se8 Se 0.20828 0.79172 0.68305 1.00000
  Se9 Se 0.17596 0.82404 0.00000 1.00000
  Se10 Se 0.32404 0.32404 0.50000 1.00000
  Se11 Se 0.29172 0.29172 0.18305 1.00000
  Se12 Se 0.29172 0.29172 0.81695 1.00000
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