Basic Information
Formula
VS2
MP-ID
mp-1013525
Elements
2
Sites
6
Density
3.4377
g/cm³
Volume
111.17
ų
Cell a
3.1878
Å
Cell b
3.1878
Å
Cell c
12.6317
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 14.02 | 6.3159 | 100.0 | (0,0,0,2) |
| 28.26 | 3.1579 | 1.3 | (0,0,0,4) |
| 32.43 | 2.7607 | 25.1 | (1,0,-1,0) |
| 32.43 | 2.7607 | 12.5 | (0,1,-1,0) |
| 35.49 | 2.5296 | 9.1 | (1,0,-1,2) |
| 35.49 | 2.5296 | 4.6 | (0,1,-1,2) |
| 39.01 | 2.3087 | 51.2 | (1,0,-1,3) |
| 39.01 | 2.3087 | 25.6 | (0,1,-1,3) |
| 42.96 | 2.1053 | 1.6 | (0,0,0,6) |
| 48.87 | 1.8638 | 35.4 | (1,0,-1,5) |
| 48.87 | 1.8638 | 17.7 | (0,1,-1,5) |
| 57.85 | 1.5939 | 8.0 | (2,-1,-1,0) |
| 57.85 | 1.5939 | 16.1 | (1,1,-2,0) |
| 58.45 | 1.5790 | 7.1 | (0,0,0,8) |
| 59.85 | 1.5455 | 3.5 | (2,-1,-1,2) |
| 59.85 | 1.5455 | 6.9 | (1,1,-2,2) |
| 67.90 | 1.3804 | 2.4 | (2,0,-2,0) |
| 67.90 | 1.3804 | 1.2 | (0,2,-2,0) |
| 68.45 | 1.3706 | 4.3 | (1,0,-1,8) |
| 68.45 | 1.3706 | 2.2 | (0,1,-1,8) |
| 69.73 | 1.3485 | 1.0 | (2,0,-2,2) |
| 71.99 | 1.3117 | 7.2 | (2,0,-2,3) |
| 71.99 | 1.3117 | 3.6 | (0,2,-2,3) |
| 75.22 | 1.2632 | 1.7 | (0,0,0,10) |
Energy Properties
Formation Energy/atom
-1.20099
eV/atom
Energy/atom
-6.98722
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-11.0620
eV/atom
Volume/atom
18.53
ų
c/a Ratio
3.9625
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.0025
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.018010
μB/ų
Elastic Properties
KVRH
26.366
GPa
GVRH
15.667
GPa
Young's Modulus E
39.231
GPa
Poisson Ratio ν
0.252
Pugh Ratio K/G
1.683
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
37.763
Lame λ
15.921
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.703
Family
Binary Alloy
Matrix Element
S · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1013525
Reference Citation
The crystal structure and related material properties of VS2 were obtained from the Materials Project database (MP-ID: mp-1013525, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_VS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18781924
_cell_length_b 3.18781692
_cell_length_c 12.63174086
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00002403
_symmetry_Int_Tables_number 1
_chemical_formula_structural VS2
_chemical_formula_sum 'V2 S4'
_cell_volume 111.16825624
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.66666700 0.33333300 0.75000000 1.0
V V1 1 0.33333300 0.66666700 0.25000000 1.0
S S2 1 0.33333300 0.66666700 0.86723106 1.0
S S3 1 0.66666700 0.33333300 0.36723106 1.0
S S4 1 0.33333300 0.66666700 0.63276894 1.0
S S5 1 0.66666700 0.33333300 0.13276894 1.0
