material

VS

ID:

mp-33031


Tags: Vanadium sulfide (1/1) Vanadium(II) sulfide

Material Details

Final Magnetic Moment
0.000 μB

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

Magnetic Ordering
NM
Formation Energy / Atom
-1.211 eV

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

Energy Above Hull / Atom
0.079 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
5.17 g/cm3

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

Decomposes To
V5S4 + V3S4
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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

Electronic Structure

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]
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.000 165.3
Al (mp-134) <1 1 1> <0 0 1> 0.001 113.1
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.001 60.9
Te2W (mp-22693) <0 0 1> <1 0 0> 0.002 155.4
PbSe (mp-2201) <1 1 1> <0 0 1> 0.012 269.7
GaSe (mp-1943) <0 0 1> <0 0 1> 0.013 113.1
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.017 113.1
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.020 182.7
BN (mp-984) <0 0 1> <0 0 1> 0.020 104.4
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.021 165.3
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.027 194.2
ZnO (mp-2133) <0 0 1> <0 0 1> 0.027 113.1
CdS (mp-672) <0 0 1> <0 0 1> 0.029 60.9
GaSb (mp-1156) <1 1 1> <0 0 1> 0.032 269.7
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.037 165.3
MoS2 (mp-1434) <1 1 1> <1 1 0> 0.045 235.5
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.045 269.1
Mg (mp-153) <1 1 0> <0 0 1> 0.047 87.0
YAlO3 (mp-3792) <0 1 0> <1 0 1> 0.048 234.1
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.049 269.1
CdSe (mp-2691) <1 1 1> <0 0 1> 0.054 269.7
LiGaO2 (mp-5854) <0 0 1> <1 1 1> 0.057 139.0
Mg (mp-153) <0 0 1> <0 0 1> 0.057 8.7
InP (mp-20351) <1 1 1> <0 0 1> 0.059 60.9
WS2 (mp-224) <1 1 1> <0 0 1> 0.062 78.3
LiGaO2 (mp-5854) <1 0 1> <1 1 0> 0.065 134.6
MoS2 (mp-1434) <1 1 0> <1 1 0> 0.067 235.5
MgO (mp-1265) <1 1 1> <0 0 1> 0.070 217.5
MoS2 (mp-1434) <1 0 1> <1 0 0> 0.072 136.0
WS2 (mp-224) <1 0 0> <1 0 0> 0.076 136.0
WS2 (mp-224) <1 1 0> <1 1 0> 0.076 235.5
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.077 156.6
CeO2 (mp-20194) <1 0 0> <1 1 1> 0.089 208.5
Si (mp-149) <1 0 0> <1 1 1> 0.093 208.5
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.095 302.8
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.104 156.6
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.112 139.2
LaF3 (mp-905) <1 1 1> <1 1 1> 0.114 104.2
TiO2 (mp-390) <1 0 1> <1 0 1> 0.118 276.7
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.121 52.2
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.125 168.2
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.127 8.7
WS2 (mp-224) <0 0 1> <0 0 1> 0.128 8.7
Si (mp-149) <1 1 0> <1 1 0> 0.131 168.2
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.158 139.2
CdWO4 (mp-19387) <1 1 0> <1 1 1> 0.166 243.2
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.168 60.9
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.173 271.9
C (mp-66) <1 1 1> <0 0 1> 0.174 269.7
MgAl2O4 (mp-3536) <1 1 0> <1 0 1> 0.175 191.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

Once you have registered you can also "vote" for full calculation of this material's elastic properties.

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Mn2SbTe (mp-675433) 0.1729 0.266 3
LiNbSe2 (mp-1025496) 0.3024 0.000 3
LiTiS2 (mp-9615) 0.2833 0.000 3
LiZrSe2 (mp-1001615) 0.2767 0.000 3
LiRuO2 (mp-28254) 0.2503 0.088 3
Li8Cr(FeO4)3 (mp-767681) 0.6200 1.300 4
Li8TiMn3O12 (mp-767679) 0.6420 0.088 4
Li8Mn(FeO4)3 (mp-766973) 0.6238 0.073 4
Na2Li(NiO2)3 (mp-773956) 0.6348 0.031 4
Li8Mn3CrO12 (mp-765119) 0.6321 0.107 4
VN (mp-1017532) 0.0170 0.108 2
TiS (mp-545) 0.0226 0.271 2
VSe (mp-569668) 0.0816 0.444 2
BiPt (mp-22923) 0.0582 0.244 2
CrH (mp-1067398) 0.0882 0.366 2
Na6MnNi3(SbO6)2 (mp-1094109) 0.6734 0.139 5
Na (mp-999501) 0.1155 0.114 1
Xe (mp-979286) 0.5785 0.006 1
Sb (mp-632286) 0.7045 0.059 1
N2 (mp-1061298) 0.6223 0.000 1
Te (mp-570459) 0.6639 0.044 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: V_pv S
Final Energy/Atom
-7.4887 eV
Corrected Energy
-30.9610 eV
Uncorrected energy = -29.9550 eV Composition-based energy adjustment (-0.503 eV/atom x 2.0 atoms) = -1.0060 eV Corrected energy = -30.9610 eV

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 33613
  • 52211
  • 601915
  • 651358
  • 83867
Submitted by
User remarks:
  • Vanadium(II) sulfide - HT

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)