material

MoS2

ID:

mp-2815

DOI:

10.17188/1202268

Warnings: [?]
  1. Volume change > 20.0%

Tags: Molybdenum sulfide (1/2) Molybdenite Molybdenum(IV) sulfide Molybdenum disulfide Molybdenum(IV) sulfide - 2H Molybdenite 2H

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
Unknown
Formation Energy / Atom
-1.306 eV

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

Energy Above Hull / Atom
0.000 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
4.05 g/cm3

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

Decomposes To
MoS2
Band Gap
1.229 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> 0.000 8.8
WS2 (mp-224) <0 0 1> <0 0 1> 0.000 8.8
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.001 273.2
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.002 164.4
MgO (mp-1265) <1 1 1> <0 0 1> 0.008 220.4
YVO4 (mp-19133) <1 1 0> <1 0 1> 0.008 193.1
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.011 114.6
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.011 114.6
InP (mp-20351) <1 1 1> <0 0 1> 0.012 61.7
Mg (mp-153) <0 0 1> <0 0 1> 0.013 8.8
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.014 82.2
WSe2 (mp-1821) <1 0 0> <1 1 0> 0.018 246.7
NaCl (mp-22862) <1 1 1> <0 0 1> 0.020 167.5
BN (mp-984) <1 0 1> <0 0 1> 0.021 220.4
WS2 (mp-224) <1 1 1> <0 0 1> 0.024 79.3
WSe2 (mp-1821) <1 0 1> <1 1 1> 0.028 248.1
CdS (mp-672) <0 0 1> <0 0 1> 0.032 61.7
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.044 185.1
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.050 332.3
LiF (mp-1138) <1 1 1> <0 0 1> 0.050 114.6
GaP (mp-2490) <1 0 0> <0 0 1> 0.057 211.5
GaSe (mp-1943) <0 0 1> <0 0 1> 0.057 114.6
YAlO3 (mp-3792) <1 1 1> <1 1 0> 0.059 246.7
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.061 142.4
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.062 114.6
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.064 158.7
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.083 332.3
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.083 141.0
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.084 332.3
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.084 211.5
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.092 326.1
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.095 246.7
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.095 308.5
CsI (mp-614603) <1 1 1> <0 0 1> 0.098 105.8
PbS (mp-21276) <1 1 1> <0 0 1> 0.102 61.7
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.103 158.7
Te2W (mp-22693) <0 0 1> <0 0 1> 0.106 246.8
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.107 343.8
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.109 164.4
InAs (mp-20305) <1 0 0> <0 0 1> 0.109 308.5
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.111 167.5
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.113 52.9
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.116 326.1
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.118 167.5
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.129 335.0
Al (mp-134) <1 1 1> <0 0 1> 0.141 114.6
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.141 61.7
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.146 82.2
Mg (mp-153) <1 1 1> <0 0 1> 0.150 149.8
WS2 (mp-224) <1 0 0> <0 0 1> 0.155 229.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
176 44 1 0 0 0
44 176 1 0 0 0
1 1 2 0 -0 0
-0 -0 0 1 0 0
-0 0 -0 0 1 0
0 0 0 0 0 66
Compliance Tensor Sij (10-12Pa-1)
6.1 -1.5 -1.7 0 0 0
-1.5 6.1 -1.7 0 0 0
-1.7 -1.7 406.7 0 0 0
0 0 0 1632 0 0
0 0 0 0 1632 0
0 0 0 0 0 15.2
Shear Modulus GV
34 GPa
Bulk Modulus KV
50 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
2 GPa
Shear Modulus GVRH
18 GPa
Bulk Modulus KVRH
26 GPa
Elastic Anisotropy
145.06
Poisson's Ratio
0.22

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
12.63 -0.00 -0.00
0.00 12.63 -0.00
-0.00 -0.00 3.27
Dielectric Tensor εij (total)
12.99 -0.02 -0.00
-0.02 13.01 -0.00
-0.00 -0.00 3.27
Polycrystalline dielectric constant εpoly
(electronic contribution)
9.51
Polycrystalline dielectric constant εpoly
(total)
9.76
Refractive Index n
3.08
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
42
U Values
--
Pseudopotentials
VASP PAW: S Mo_pv
Final Energy/Atom
-7.2364 eV
Corrected Energy
-46.0721 eV
-46.0721 eV = -43.4182 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 24000
  • 105091
  • 49801
  • 601647
  • 95569
  • 95570
  • 84180
  • 644245
  • 31067

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)