material

VS

ID:

mp-554609

DOI:

10.17188/1267980


Tags: Vanadium(II) sulfide - HT

Material Details

Final Magnetic Moment
-0.003 μB

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

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-1.218 eV

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

Energy Above Hull / Atom
0.081 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
V3S4 + V5S4
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

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%)

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

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
268 83 108 -0 0 0
83 268 108 0 0 0
108 108 369 -0 0 0
-0 -0 -0 170 0 0
0 0 0 0 170 0
0 0 0 0 -0 93
Compliance Tensor Sij (10-12Pa-1)
4.4 -1 -1 0 0 0
-1 4.4 -1 0 0 0
-1 -1 3.3 0 0 0
0 0 0 5.9 0 0
0 0 0 0 5.9 0
0 0 0 0 0 10.8
Shear Modulus GV
127 GPa
Bulk Modulus KV
167 GPa
Shear Modulus GR
117 GPa
Bulk Modulus KR
161 GPa
Shear Modulus GVRH
122 GPa
Bulk Modulus KVRH
164 GPa
Elastic Anisotropy
0.47
Poisson's Ratio
0.20

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
30
U Values
--
Pseudopotentials
VASP PAW: V_pv S
Final Energy/Atom
-7.4893 eV
Corrected Energy
-31.2839 eV
-31.2839 eV = -29.9570 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 83867
  • 33613

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)