material

VS2

ID:

mp-9561

DOI:

10.17188/1313331


Tags: Vanadium(IV) sulfide

Material Details

Final Magnetic Moment
0.557 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
-1.298 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.016 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
3.31 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
VS2
Band Gap
0.000 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.001 273.9
WS2 (mp-224) <1 0 0> <1 0 1> 0.001 45.3
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.001 114.8
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.001 114.8
WS2 (mp-224) <0 0 1> <0 0 1> 0.002 8.8
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.002 8.8
NaCl (mp-22862) <1 1 1> <0 0 1> 0.004 167.9
MoS2 (mp-1434) <1 0 1> <1 0 1> 0.004 68.0
SiO2 (mp-6930) <1 0 1> <1 0 1> 0.006 249.4
InSb (mp-20012) <1 0 0> <1 1 0> 0.006 217.0
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.006 108.5
CdTe (mp-406) <1 0 0> <1 1 0> 0.007 217.0
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.007 104.4
BN (mp-984) <1 0 1> <0 0 1> 0.007 220.9
WS2 (mp-224) <1 0 1> <1 0 0> 0.008 187.9
Mg (mp-153) <1 0 0> <1 0 0> 0.008 83.5
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.010 229.7
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.012 271.4
MgF2 (mp-1249) <1 0 0> <1 0 1> 0.013 204.0
KCl (mp-23193) <1 0 0> <1 0 0> 0.013 41.8
MgO (mp-1265) <1 1 1> <0 0 1> 0.013 220.9
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.014 180.8
MoS2 (mp-1434) <1 0 0> <1 0 0> 0.014 208.8
MgO (mp-1265) <1 0 0> <1 0 0> 0.015 167.0
LiF (mp-1138) <1 1 1> <0 0 1> 0.016 114.8
SiC (mp-11714) <1 0 0> <1 0 1> 0.017 158.7
InP (mp-20351) <1 1 1> <0 0 1> 0.017 61.8
Mg (mp-153) <0 0 1> <0 0 1> 0.018 8.8
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.018 229.7
SiC (mp-8062) <1 1 0> <1 0 1> 0.021 136.0
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.021 114.8
CaF2 (mp-2741) <1 0 0> <1 1 1> 0.024 148.9
NdGaO3 (mp-3196) <1 1 0> <1 1 1> 0.024 297.8
CdS (mp-672) <1 1 0> <1 0 1> 0.025 249.4
Al (mp-134) <1 1 0> <1 0 0> 0.027 229.7
WS2 (mp-224) <1 1 1> <0 0 1> 0.027 79.5
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.028 167.0
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.029 108.5
GaP (mp-2490) <1 0 0> <1 1 1> 0.031 148.9
ZnTe (mp-2176) <1 1 0> <1 0 1> 0.031 272.1
WSe2 (mp-1821) <1 0 1> <1 0 0> 0.035 250.6
CdS (mp-672) <0 0 1> <0 0 1> 0.035 61.8
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.035 159.0
CdWO4 (mp-19387) <0 1 1> <1 0 1> 0.036 204.0
InAs (mp-20305) <1 1 0> <1 0 1> 0.036 272.1
CsI (mp-614603) <1 1 1> <0 0 1> 0.038 106.0
GaAs (mp-2534) <1 0 0> <1 0 0> 0.039 167.0
PbS (mp-21276) <1 1 1> <0 0 1> 0.040 61.8
GaN (mp-804) <1 0 0> <1 0 0> 0.041 83.5
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.044 229.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
136 16 2 2 0 0
16 136 2 -2 -0 0
2 2 5 0 0 0
2 -2 0 2 0 -0
0 -0 0 0 2 2
0 0 0 -0 2 60
Compliance Tensor Sij (10-12Pa-1)
7.7 -1 -2.6 -10.1 0 0
-1 7.7 -2.6 10.1 0 0
-2.6 -2.6 223.4 0 0 0
-10.1 10.1 0 685.9 0 0
0 0 0 0 685.9 -20.3
0 0 0 0 -20.3 17.3
Shear Modulus GV
30 GPa
Bulk Modulus KV
35 GPa
Shear Modulus GR
3 GPa
Bulk Modulus KR
4 GPa
Shear Modulus GVRH
16 GPa
Bulk Modulus KVRH
20 GPa
Elastic Anisotropy
52.84
Poisson's Ratio
0.18

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
72
U Values
--
Pseudopotentials
VASP PAW: S V_pv
Final Energy/Atom
-6.6333 eV
Corrected Energy
-21.2268 eV
-21.2268 eV = -19.8999 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 651361
  • 86519

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)