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Ta2VSe6

Alexandria ALEX

Alex-ID: agm005756536 · Space group: C2/m (#12)

Basic Information

Formula
Ta2VSe6
Alex-ID
agm005756536
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
220.21
ų
Cell a
3.4679
Å
Cell b
8.0620
Å
Cell c
8.8451
Å
α angle
114.25
°
β angle
101.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2VSe6
Ta
2.00 · 22.2%
V
1.00 · 11.1%
Se
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0068
eV/atom
Formation energy
-0.7724
eV/atom
Corrected total energy
-60.7190
eV
Raw total energy
-60.7190
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
3.6083
Total magnetisation
1.5116
μB

Additional Information

Prototype ID

AB2C6_2855_spg12

Decomposition

VSe2 TaSe2

Computed at

2023-07-10 14:00:59.502728

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: agm005756536).

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 agm005756536
data_agm005756536
_cell_length_a     3.46795
_cell_length_b     8.06196
_cell_length_c     8.84511
_cell_angle_alpha  114.24574
_cell_angle_beta   101.30534
_cell_angle_gamma  90.00000
_cell_volume       220.20905
_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
  Ta1 Ta 0.84223 0.68125 0.68446 1.00000
  Ta2 Ta 0.15777 0.31875 0.31554 1.00000
  V1 V 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.34081 0.91804 0.68161 1.00000
  Se2 Se 0.00007 0.23217 0.00013 1.00000
  Se3 Se 0.67284 0.57194 0.34569 1.00000
  Se4 Se 0.99993 0.76783 0.99987 1.00000
  Se5 Se 0.65919 0.08196 0.31839 1.00000
  Se6 Se 0.32716 0.42806 0.65431 1.00000
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