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Nb2VS4

Alexandria ALEX

Alex-ID: agm003447828 · Space group: P2_1/m (#11)

Basic Information

Formula
Nb2VS4
Alex-ID
agm003447828
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
250.19
ų
Cell a
6.4088
Å
Cell b
6.1935
Å
Cell c
6.5576
Å
α angle
90.00
°
β angle
106.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2VS4
Nb
4.00 · 28.6%
V
2.00 · 14.3%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.5026
eV/atom
Formation energy
-0.9991
eV/atom
Corrected total energy
-105.5233
eV
Raw total energy
-100.2156
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
8.1269
Total magnetisation
0.0059
μB

Additional Information

Prototype ID

AB2C4_1203_spg11

Decomposition

V5S4 Nb3S4 Nb3VS6

Computed at

2022-02-20 00:49:46.253354

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: agm003447828).

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 agm003447828
data_agm003447828
_cell_length_a     6.40875
_cell_length_b     6.19347
_cell_length_c     6.55762
_cell_angle_alpha  90.00000
_cell_angle_beta   106.01535
_cell_angle_gamma  90.00000
_cell_volume       250.18564
_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 0.71326 0.75000 0.01989 1.00000
  Nb2 Nb 0.28674 0.25000 0.98011 1.00000
  Nb3 Nb 0.29530 0.25000 0.41994 1.00000
  Nb4 Nb 0.70470 0.75000 0.58006 1.00000
  V1 V 0.23295 0.75000 0.20200 1.00000
  V2 V 0.76705 0.25000 0.79800 1.00000
  S1 S 0.51319 0.50423 0.25267 1.00000
  S2 S 0.02228 0.75000 0.87418 1.00000
  S3 S 0.97772 0.25000 0.12582 1.00000
  S4 S 0.51319 0.99577 0.25267 1.00000
  S5 S 0.02155 0.25000 0.62332 1.00000
  S6 S 0.48681 0.00423 0.74733 1.00000
  S7 S 0.48681 0.49577 0.74733 1.00000
  S8 S 0.97845 0.75000 0.37668 1.00000
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