VS2
Traditional Materials TRAMP-ID: mp-849080 · Space group: P1 (#1)
Basic Information
Formula
VS2
MP-ID
mp-849080
Elements
2
Sites
3
Density
1.5756
g/cm³
Volume
121.27
ų
Cell a
2.3259
Å
Cell b
2.3637
Å
Cell c
22.2697
Å
α Angle
87.70
°
β Angle
88.14
°
γ Angle
82.62
°
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 |
|---|---|---|---|
| 3.97 | 22.2434 | 45.8 | (0,0,1) |
| 11.94 | 7.4145 | 100.0 | (0,0,3) |
| 15.94 | 5.5608 | 11.3 | (0,0,4) |
| 24.00 | 3.7072 | 13.1 | (0,0,6) |
| 28.08 | 3.1776 | 6.2 | (0,0,7) |
| 36.35 | 2.4715 | 2.2 | (0,0,9) |
| 38.43 | 2.3426 | 4.8 | (0,1,0) |
| 39.17 | 2.2999 | 3.5 | (1,0,1) |
| 39.70 | 2.2701 | 2.0 | (1,0,2) |
| 39.94 | 2.2574 | 4.6 | (0,1,3) |
| 40.16 | 2.2455 | 4.3 | (1,0,-2) |
| 40.56 | 2.2243 | 3.4 | (0,0,10) |
| 40.82 | 2.2108 | 2.9 | (0,1,-3) |
| 42.01 | 2.1509 | 1.6 | (1,0,4) |
| 42.41 | 2.1313 | 1.7 | (0,1,-4) |
| 43.72 | 2.0705 | 2.5 | (1,0,5) |
| 44.77 | 2.0245 | 3.2 | (1,0,-5) |
| 45.02 | 2.0136 | 2.8 | (0,1,6) |
| 46.61 | 1.9486 | 1.1 | (0,1,-6) |
| 49.15 | 1.8537 | 1.8 | (0,1,-7) |
| 50.74 | 1.7993 | 2.0 | (1,0,8) |
| 51.95 | 1.7603 | 1.8 | (1,1,1) |
| 52.23 | 1.7514 | 1.7 | (1,0,-8) |
| 52.86 | 1.7319 | 1.2 | (0,1,9) |
Energy Properties
Formation Energy/atom
0.72897
eV/atom
Energy/atom
-5.05726
eV/atom
Energy above Hull
1.9300
eV/atom
Uncorrected Energy
-4.7219
eV/atom
Volume/atom
40.42
ų
c/a Ratio
9.5748
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0104
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000090
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-849080
Reference Citation
The crystal structure and related material properties of VS2 were obtained from the Materials Project database (MP-ID: mp-849080, 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 2.32585700
_cell_length_b 2.36370715
_cell_length_c 22.26973984
_cell_angle_alpha 87.69783886
_cell_angle_beta 88.14475024
_cell_angle_gamma 82.61691628
_symmetry_Int_Tables_number 1
_chemical_formula_structural VS2
_chemical_formula_sum 'V1 S2'
_cell_volume 121.27230768
_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 0.50030600 0.49919800 0.50003200 1.0
S S1 1 0.93226200 0.46242900 0.18931700 1.0
S S2 1 0.06743300 0.58437300 0.81065100 1.0
