material

VS2
ID:

mp-9561
DOI:

10.17188/1313331

Tags: Vanadium(IV) sulfide

Material Details

Final Magnetic Moment
0.588 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
FM
Formation Energy / Atom
-1.292 eV

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

Energy Above Hull / Atom
0.001 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

Electronic Structure

Topological data for ICSD ID 651361 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD†
Crossing Type
Point
* Semimetal
† Enforced Semimetal with Fermi point Degeneracy

Band Structure and Density of States

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

X-Ray Diffraction

    Select radiation source:
  • 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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

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:
Visualize with ELATE
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 -2.6 224.1 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
52.89
Poisson's Ratio
0.18

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Nb9IrSe20 (mp-675290) 0.2351 0.043 3
ZrTiTe4 (mp-8677) 0.2430 0.012 3
TiNbS4 (mp-34289) 0.2061 0.019 3
ZrTiSe4 (mp-570062) 0.3411 0.022 3
Li2UI6 (mp-570813) 0.3591 0.000 3
NaLa6OsI12 (mp-569905) 0.6456 0.000 4
NbS2 (mp-995122) 0.0510 0.037 2
TaS2 (mp-755523) 0.0964 0.021 2
VTe2 (mp-1008626) 0.0790 0.018 2
VSe2 (mp-684962) 0.1231 0.000 2
TmI2 (mp-29671) 0.1314 0.042 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: V_pv S
Final Energy/Atom
-6.6352 eV
Corrected Energy
-21.2324 eV
-21.2324 eV = -19.9055 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 86519
  • 651361
Submitted by
User remarks:
  • Vanadium(IV) sulfide

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)