material

MoS2

ID:

mvc-11780

DOI:

10.17188/1318324


Material Details

Final Magnetic Moment
0.004 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
-1.041 eV

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

Energy Above Hull / Atom
0.266 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
4.81 g/cm3

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

Decomposes To
MoS2
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
F43m [216]
Hall
F 4 2 3
Point Group
43m
Crystal System
cubic
We have not yet calculated a detailed bandstructure for this material
  • 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]
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.003 159.6
LiF (mp-1138) <1 1 0> <1 1 0> 0.010 260.6
CsI (mp-614603) <1 1 0> <1 1 0> 0.013 260.6
Cu (mp-30) <1 1 1> <1 1 1> 0.018 159.6
Mg (mp-153) <1 1 0> <1 1 0> 0.019 260.6
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.025 276.4
GaN (mp-804) <1 1 0> <1 1 0> 0.029 260.6
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.032 276.4
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.038 159.6
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.039 130.3
NdGaO3 (mp-3196) <0 1 1> <1 1 0> 0.043 260.6
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.063 276.4
GaP (mp-2490) <1 1 1> <1 1 1> 0.071 159.6
GaP (mp-2490) <1 1 0> <1 1 0> 0.073 130.3
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.085 130.3
TiO2 (mp-390) <1 0 0> <1 0 0> 0.099 184.3
TiO2 (mp-390) <1 1 0> <1 1 0> 0.099 260.6
MgO (mp-1265) <1 0 0> <1 0 0> 0.125 92.1
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.141 130.3
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.184 276.4
PbS (mp-21276) <1 0 0> <1 0 0> 0.216 184.3
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.278 260.6
Si (mp-149) <1 1 1> <1 1 1> 0.297 159.6
Si (mp-149) <1 1 0> <1 1 0> 0.303 130.3
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.307 159.6
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.314 130.3
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.444 276.4
NaCl (mp-22862) <1 1 1> <1 0 0> 0.445 276.4
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.476 260.6
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.503 276.4
ZnO (mp-2133) <1 0 0> <1 1 0> 0.507 260.6
SrTiO3 (mp-4651) <1 0 1> <1 1 0> 0.545 260.6
InAs (mp-20305) <1 0 0> <1 0 0> 0.588 184.3
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.622 260.6
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 1.162 130.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
109 43 43 0 0 0
43 109 43 0 0 0
43 43 109 0 0 0
0 0 0 33 0 0
0 0 0 0 33 0
0 0 0 0 0 33
Compliance Tensor Sij (10-12Pa-1)
11.8 -3.3 -3.3 0 0 0
-3.3 11.8 -3.3 0 0 0
-3.3 -3.3 11.8 0 0 0
0 0 0 29.9 0 0
0 0 0 0 29.9 0
0 0 0 0 0 29.9
Shear Modulus GV
33 GPa
Bulk Modulus KV
65 GPa
Shear Modulus GR
33 GPa
Bulk Modulus KR
65 GPa
Shear Modulus GVRH
33 GPa
Bulk Modulus KVRH
65 GPa
Elastic Anisotropy
0.00
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: Mo_pv S
Final Energy/Atom
-6.9709 eV
Corrected Energy
-88.9586 eV
-88.9586 eV = -83.6509 eV (uncorrected energy) - 5.3077 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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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)