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Nb2VSe6

Alexandria ALEX

Alex-ID: agm005756599 · Space group: C2/m (#12)

Basic Information

Formula
Nb2VSe6
Alex-ID
agm005756599
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
217.42
ų
Cell a
3.4539
Å
Cell b
8.0415
Å
Cell c
8.8001
Å
α angle
114.37
°
β angle
101.32
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2VSe6
Nb
2.00 · 22.2%
V
1.00 · 11.1%
Se
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0270
eV/atom
Formation energy
-0.7776
eV/atom
Corrected total energy
-57.2000
eV
Raw total energy
-57.2000
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
4.3276
Total magnetisation
1.4703
μB

Additional Information

Prototype ID

AB2C6_2855_spg12

Decomposition

VSe2 NbSe2

Computed at

2023-07-10 13:56:17.567017

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: agm005756599).

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 agm005756599
data_agm005756599
_cell_length_a     3.45386
_cell_length_b     8.04150
_cell_length_c     8.80007
_cell_angle_alpha  114.36513
_cell_angle_beta   101.31719
_cell_angle_gamma  90.00000
_cell_volume       217.41831
_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 0.83971 0.67595 0.67943 1.00000
  Nb2 Nb 0.16029 0.32405 0.32057 1.00000
  V1 V 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.34085 0.91911 0.68170 1.00000
  Se2 Se 0.99941 0.23119 0.99881 1.00000
  Se3 Se 0.67112 0.57711 0.34225 1.00000
  Se4 Se 0.00059 0.76881 0.00119 1.00000
  Se5 Se 0.65915 0.08089 0.31830 1.00000
  Se6 Se 0.32888 0.42289 0.65775 1.00000
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