Navigation

HEAS Data Platform · Materials Science Database

NbV3S4

Alexandria ALEX

Alex-ID: agm003557230 · Space group: Pmn2_1 (#31)

Alexandria Database API

Basic Information

Formula
NbV3S4
Alex-ID
agm003557230
Elements
3
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
260.51
ų
Cell a
6.2874
Å
Cell b
6.4417
Å
Cell c
6.4321
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbV3S4
Nb
2.00 · 12.5%
V
6.00 · 37.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.3467
eV/atom
Formation energy
-0.9931
eV/atom
Corrected total energy
-123.7603
eV
Raw total energy
-118.4526
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
10.6348
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB3C4_617_spg31

Decomposition

V5S4 Nb3S4 Nb3VS6

Computed at

2022-03-23 05:52:02.136953

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: agm003557230).

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 agm003557230
data_agm003557230
_cell_length_a     6.28739
_cell_length_b     6.44166
_cell_length_c     6.43213
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       260.50897
_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 0.92657 0.28339 0.00000 1.00000
  Nb2 Nb 0.42657 0.71661 0.50000 1.00000
  V1 V 0.42548 0.77326 0.00000 1.00000
  V2 V 0.06030 0.65424 0.22910 1.00000
  V3 V 0.56030 0.34576 0.27090 1.00000
  V4 V 0.92548 0.22674 0.50000 1.00000
  V5 V 0.56030 0.34576 0.72910 1.00000
  V6 V 0.06030 0.65424 0.77090 1.00000
  S1 S 0.09063 0.92471 0.00000 1.00000
  S2 S 0.56967 0.11184 0.00000 1.00000
  S3 S 0.19116 0.32750 0.27450 1.00000
  S4 S 0.69116 0.67250 0.22550 1.00000
  S5 S 0.06967 0.88816 0.50000 1.00000
  S6 S 0.59063 0.07529 0.50000 1.00000
  S7 S 0.69116 0.67250 0.77450 1.00000
  S8 S 0.19116 0.32750 0.72550 1.00000
Get direct link