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V3S4

Alexandria ALEX

Alex-ID: agm005485341 · Space group: C2/m (#12)

Basic Information

Formula
V3S4
Alex-ID
agm005485341
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
108.34
ų
Cell a
6.2740
Å
Cell b
6.2740
Å
Cell c
6.9777
Å
α angle
57.97
°
β angle
57.97
°
γ angle
28.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V3S4
V
3.00 · 42.9%
S
4.00 · 57.1%

Energy & Stability

Energy above hull
0.2531
eV/atom
Formation energy
-1.1411
eV/atom
Corrected total energy
-51.8530
eV
Raw total energy
-49.1991
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
3.6605
Total magnetisation
1.6956
μB

Additional Information

Prototype ID

A3B4_191_spg12

Decomposition

V3S4

Computed at

2023-03-18 02:33:53.012189

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: agm005485341).

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 agm005485341
data_agm005485341
_cell_length_a     6.27404
_cell_length_b     6.27404
_cell_length_c     6.97769
_cell_angle_alpha  57.96564
_cell_angle_beta   57.96564
_cell_angle_gamma  28.10733
_cell_volume       108.34439
_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
  V1 V 0.09030 0.09030 0.54077 1.00000
  V2 V 0.00000 0.00000 0.00000 1.00000
  V3 V 0.90970 0.90970 0.45923 1.00000
  S1 S 0.66183 0.66183 0.72391 1.00000
  S2 S 0.40936 0.40936 0.74538 1.00000
  S3 S 0.33817 0.33817 0.27609 1.00000
  S4 S 0.59064 0.59064 0.25462 1.00000
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