VS2
传统材料 TRAMP-ID: mp-1013526 · Space group: R-3m (#166)
Basic Information
Formula
VS2
MP-ID
mp-1013526
Elements
2
Sites
3
Density
3.3629
g/cm³
Volume
56.82
ų
Cell a
6.4247
Å
Cell b
6.4247
Å
Cell c
6.4247
Å
α Angle
29.47
°
β Angle
29.47
°
γ Angle
29.47
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hR
Stability
No
Packing Fraction
-
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 |
|---|---|---|---|
| 14.42 | 6.1413 | 100.0 | (1,1,1) |
| 29.08 | 3.0707 | 1.2 | (2,2,2) |
| 31.99 | 2.7978 | 8.9 | (0,0,1) |
| 31.99 | 2.7978 | 8.9 | (0,1,0) |
| 31.99 | 2.7978 | 8.9 | (1,0,0) |
| 33.11 | 2.7058 | 1.8 | (1,1,0) |
| 37.29 | 2.4116 | 33.3 | (1,1,2) |
| 37.29 | 2.4116 | 66.5 | (2,1,1) |
| 40.17 | 2.2448 | 2.9 | (2,1,2) |
| 40.17 | 2.2448 | 5.8 | (2,2,1) |
| 44.25 | 2.0471 | 1.2 | (3,3,3) |
| 47.15 | 1.9275 | 5.5 | (2,2,3) |
| 47.15 | 1.9275 | 11.0 | (3,2,2) |
| 51.13 | 1.7864 | 11.7 | (3,2,3) |
| 51.13 | 1.7864 | 23.4 | (3,3,2) |
| 56.29 | 1.6343 | 9.0 | (0,1,-1) |
| 56.29 | 1.6343 | 9.0 | (1,0,-1) |
| 56.29 | 1.6343 | 9.0 | (1,-1,0) |
| 58.44 | 1.5793 | 2.0 | (1,0,2) |
| 58.44 | 1.5793 | 4.0 | (1,2,0) |
| 58.44 | 1.5793 | 2.0 | (2,1,0) |
| 58.44 | 1.5793 | 2.0 | (2,0,1) |
| 58.44 | 1.5793 | 2.0 | (0,2,1) |
| 60.28 | 1.5353 | 6.4 | (4,4,4) |
Energy Properties
Formation Energy/atom
-1.18312
eV/atom
Energy/atom
-6.96936
eV/atom
Energy above Hull
0.0179
eV/atom
Uncorrected Energy
-11.0441
eV/atom
Volume/atom
18.94
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.0036
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.017660
μB/ų
Elastic Properties
KVRH
16.881
GPa
GVRH
13.814
GPa
Young's Modulus E
32.560
GPa
Poisson Ratio ν
0.179
Pugh Ratio K/G
1.222
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
-119.445
Lame λ
7.672
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
0.691
Family
Binary Alloy
Matrix Element
S · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1013526
Reference Citation
The crystal structure and related material properties of VS2 were obtained from the Materials Project database (MP-ID: mp-1013526, 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
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Raw CIF Data
# generated using pymatgen
data_VS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42473505
_cell_length_b 6.42473448
_cell_length_c 6.42473610
_cell_angle_alpha 29.47280042
_cell_angle_beta 29.47279182
_cell_angle_gamma 29.47278794
_symmetry_Int_Tables_number 1
_chemical_formula_structural VS2
_chemical_formula_sum 'V1 S2'
_cell_volume 56.82038342
_cell_formula_units_Z 1
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 0.00000000 -0.00000000 -0.00000000 1.0
S S1 1 0.74390663 0.74390663 0.74390663 1.0
S S2 1 0.25609337 0.25609337 0.25609337 1.0
