material

VS2

ID:

mp-557523

DOI:

10.17188/1269881

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in b lattice parameter during relaxation.

Tags: Vanadium disulfide Lanthanum vanadium sulfide (1.18/1/3.18) - VS2-part

Material Details

Final Magnetic Moment
1.101 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
-1.295 eV

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

Energy Above Hull / Atom
0.019 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
1.90 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
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]
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.001 8.8
WS2 (mp-224) <0 0 1> <0 0 1> 0.001 8.8
MgO (mp-1265) <1 1 1> <0 0 1> 0.001 220.1
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.002 272.9
InP (mp-20351) <1 1 1> <0 0 1> 0.003 61.6
Mg (mp-153) <0 0 1> <0 0 1> 0.003 8.8
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.003 126.1
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.006 126.1
WS2 (mp-224) <1 1 1> <0 0 1> 0.012 79.2
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.012 126.1
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.012 114.4
CdS (mp-672) <0 0 1> <0 0 1> 0.012 61.6
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.013 114.4
GaP (mp-2490) <1 1 0> <1 1 0> 0.016 126.1
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.018 184.9
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.019 218.4
NaCl (mp-22862) <1 1 1> <0 0 1> 0.019 167.2
BN (mp-984) <1 0 1> <0 0 1> 0.020 220.1
GaSe (mp-1943) <0 0 1> <0 0 1> 0.024 114.4
Te2W (mp-22693) <1 0 0> <1 0 0> 0.031 291.3
C (mp-48) <1 1 0> <1 0 0> 0.035 291.3
LiF (mp-1138) <1 1 1> <0 0 1> 0.041 114.4
GaP (mp-2490) <1 0 0> <0 0 1> 0.048 211.3
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.050 114.4
Te2W (mp-22693) <0 0 1> <0 0 1> 0.051 246.5
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.057 167.2
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.057 308.1
ZnO (mp-2133) <1 1 1> <0 0 1> 0.058 281.7
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.059 140.8
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.062 167.2
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.063 126.1
InAs (mp-20305) <1 0 0> <0 0 1> 0.064 308.1
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.065 325.7
SrTiO3 (mp-4651) <0 0 1> <1 1 0> 0.065 126.1
Al (mp-134) <1 1 1> <0 0 1> 0.069 114.4
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.069 61.6
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.069 211.3
CsI (mp-614603) <1 1 1> <0 0 1> 0.074 105.6
PbS (mp-21276) <1 1 1> <0 0 1> 0.077 61.6
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.077 126.1
Si (mp-149) <1 1 0> <1 1 0> 0.078 126.1
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.080 52.8
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.081 126.1
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.085 140.8
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.088 343.3
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.091 325.7
CdS (mp-672) <1 0 1> <1 0 0> 0.092 291.3
WS2 (mp-224) <1 0 0> <0 0 1> 0.092 228.9
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.101 218.4
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.105 218.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
77 9 0 0 0 0
9 77 0 0 0 0
0 0 2 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 34
Compliance Tensor Sij (10-12Pa-1)
13.1 -1.6 -1.7 0 0 0
-1.6 13.1 -1.7 0 0 0
-1.7 -1.7 581 0 0 0
0 0 0 7883 0 0
0 0 0 0 7883 0
0 0 0 0 0 29.4
Shear Modulus GV
17 GPa
Bulk Modulus KV
19 GPa
Shear Modulus GR
0 GPa
Bulk Modulus KR
2 GPa
Shear Modulus GVRH
8 GPa
Bulk Modulus KVRH
11 GPa
Elastic Anisotropy
281.60
Poisson's Ratio
0.18

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
62
U Values
--
Pseudopotentials
VASP PAW: V_pv S
Final Energy/Atom
-6.6310 eV
Corrected Energy
-42.4396 eV
-42.4396 eV = -39.7857 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 77832
  • 151142

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)