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Nb(VS3)2

Alexandria ALEX

Alex-ID: agm005757295 · Space group: C2/m (#12)

Basic Information

Formula
Nb(VS3)2
Alex-ID
agm005757295
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
181.79
ų
Cell a
3.2669
Å
Cell b
7.5612
Å
Cell c
8.2458
Å
α angle
113.90
°
β angle
101.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb(VS3)2
Nb
1.00 · 11.1%
V
2.00 · 22.2%
S
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0364
eV/atom
Formation energy
-1.3356
eV/atom
Corrected total energy
-65.0925
eV
Raw total energy
-61.1117
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
4.2499
Total magnetisation
1.6019
μB

Additional Information

Prototype ID

AB2C6_1810_spg12

Decomposition

V5S8 VS4 Nb4VS8

Computed at

2023-07-09 17:39:34.337244

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: agm005757295).

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 agm005757295
data_agm005757295
_cell_length_a     3.26687
_cell_length_b     7.56122
_cell_length_c     8.24582
_cell_angle_alpha  113.90367
_cell_angle_beta   101.42542
_cell_angle_gamma  90.00000
_cell_volume       181.78996
_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 0.50000 0.00000 0.00000 1.00000
  V1 V 0.82737 0.65770 0.65473 1.00000
  V2 V 0.17263 0.34230 0.34527 1.00000
  S1 S 0.33377 0.89344 0.66753 1.00000
  S2 S 0.00918 0.25149 0.01837 1.00000
  S3 S 0.67178 0.56826 0.34357 1.00000
  S4 S 0.99082 0.74851 0.98163 1.00000
  S5 S 0.66623 0.10656 0.33247 1.00000
  S6 S 0.32822 0.43174 0.65643 1.00000
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