VS2
Traditional Materials TRAMP-ID: mp-655446 · Space group: P1 (#1)
Basic Information
Formula
VS2
MP-ID
mp-655446
Elements
2
Sites
3
Density
1.4458
g/cm³
Volume
132.16
ų
Cell a
2.2960
Å
Cell b
2.3868
Å
Cell c
24.1474
Å
α Angle
87.96
°
β Angle
88.32
°
γ Angle
88.70
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
aP
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 |
|---|---|---|---|
| 3.66 | 24.1224 | 46.8 | (0,0,1) |
| 11.00 | 8.0408 | 100.0 | (0,0,3) |
| 14.69 | 6.0306 | 12.1 | (0,0,4) |
| 22.11 | 4.0204 | 13.1 | (0,0,6) |
| 25.85 | 3.4461 | 6.9 | (0,0,7) |
| 33.43 | 2.6803 | 2.1 | (0,0,9) |
| 37.28 | 2.4122 | 3.8 | (0,0,10) |
| 37.72 | 2.3848 | 4.1 | (0,1,0) |
| 38.05 | 2.3651 | 1.0 | (0,1,-1) |
| 39.02 | 2.3084 | 4.1 | (0,1,3) |
| 39.34 | 2.2903 | 3.0 | (1,0,1) |
| 39.78 | 2.2660 | 1.6 | (1,0,2) |
| 39.80 | 2.2649 | 2.5 | (0,1,-3) |
| 40.22 | 2.2424 | 3.6 | (1,0,-2) |
| 41.19 | 2.1917 | 1.8 | (0,1,-4) |
| 41.72 | 2.1651 | 1.4 | (1,0,4) |
| 43.17 | 2.0954 | 2.2 | (1,0,5) |
| 43.44 | 2.0832 | 2.6 | (0,1,6) |
| 44.19 | 2.0496 | 2.8 | (1,0,-5) |
| 47.09 | 1.9297 | 1.8 | (0,1,-7) |
| 49.10 | 1.8556 | 1.9 | (0,0,13) |
| 49.21 | 1.8515 | 1.9 | (1,0,8) |
| 50.32 | 1.8133 | 1.1 | (0,1,9) |
| 50.68 | 1.8014 | 1.5 | (1,0,-8) |
Energy Properties
Formation Energy/atom
0.74005
eV/atom
Energy/atom
-5.04619
eV/atom
Energy above Hull
1.9410
eV/atom
Uncorrected Energy
-4.7109
eV/atom
Volume/atom
44.05
ų
c/a Ratio
10.5171
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0437
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000330
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.503
Family
Binary Alloy
Matrix Element
S · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-655446
Reference Citation
The crystal structure and related material properties of VS2 were obtained from the Materials Project database (MP-ID: mp-655446, 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 2.29602100
_cell_length_b 2.38683833
_cell_length_c 24.14741222
_cell_angle_alpha 87.96302996
_cell_angle_beta 88.32364054
_cell_angle_gamma 88.69896746
_symmetry_Int_Tables_number 1
_chemical_formula_structural VS2
_chemical_formula_sum 'V1 S2'
_cell_volume 132.16207782
_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 0.50819800 0.48799900 0.49614800 1.0
S S1 1 0.93217300 0.44619600 0.19091600 1.0
S S2 1 0.07684900 0.58811900 0.81069000 1.0
