material

MoS2

ID:

mp-1434

DOI:

10.17188/1190621


Tags: Molybdenum(IV) disulfide Molybdenum(IV) sulfide Molybdenite 3R

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
4.24 g/cm3

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

Decomposes To
Stable
Band Gap
1.204 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
R3m [160]
Hall
R 3 2"
Point Group
3m
Crystal System
trigonal

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]
WS2 (mp-224) <0 0 1> <0 0 1> 0.000 8.8
WS2 (mp-224) <1 0 0> <1 0 0> 0.000 136.0
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.000 273.3
MgO (mp-1265) <1 1 1> <0 0 1> 0.008 220.4
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.010 114.6
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.010 114.6
Mg (mp-153) <1 0 0> <1 0 0> 0.010 68.0
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.011 136.0
InP (mp-20351) <1 1 1> <0 0 1> 0.013 61.7
Mg (mp-153) <0 0 1> <0 0 1> 0.013 8.8
NaCl (mp-22862) <1 1 1> <0 0 1> 0.017 167.5
BN (mp-984) <1 0 1> <0 0 1> 0.019 220.4
WS2 (mp-224) <1 1 1> <0 0 1> 0.025 79.3
CdWO4 (mp-19387) <0 1 1> <1 0 1> 0.029 205.8
CdS (mp-672) <0 0 1> <0 0 1> 0.033 61.7
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.045 185.1
LiF (mp-1138) <1 1 1> <0 0 1> 0.046 114.6
GaP (mp-2490) <1 0 0> <0 0 1> 0.054 211.6
GaSe (mp-1943) <0 0 1> <0 0 1> 0.057 114.6
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.058 114.6
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.060 158.7
ZnO (mp-2133) <1 1 1> <0 0 1> 0.069 282.1
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.079 211.6
GaN (mp-804) <1 0 0> <1 0 0> 0.080 68.0
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.082 141.1
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.091 326.2
CsI (mp-614603) <1 1 1> <0 0 1> 0.092 105.8
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.095 308.6
PbS (mp-21276) <1 1 1> <0 0 1> 0.095 61.7
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.101 158.7
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.103 343.8
Te2W (mp-22693) <0 0 1> <0 0 1> 0.107 246.9
InAs (mp-20305) <1 0 0> <0 0 1> 0.108 308.6
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.111 167.5
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.111 52.9
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.113 326.2
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.118 167.5
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.124 335.0
Al (mp-134) <1 1 1> <0 0 1> 0.140 114.6
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.141 61.7
Mg (mp-153) <1 1 1> <0 0 1> 0.142 149.9
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.154 141.1
TiO2 (mp-390) <1 0 1> <0 0 1> 0.169 361.5
Si (mp-149) <1 1 0> <0 0 1> 0.182 211.6
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.182 211.6
GaN (mp-804) <0 0 1> <0 0 1> 0.189 8.8
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.194 158.7
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.201 343.8
KCl (mp-23193) <1 0 0> <0 0 1> 0.208 282.1
Mg (mp-153) <1 1 0> <0 0 1> 0.211 88.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
178 45 1 0 0 0
45 178 1 -0 0 0
1 1 3 -0 0 0
0 -0 -0 1 0 0
0 0 -0 -0 1 0
0 0 -0 -0 0 67
Compliance Tensor Sij (10-12Pa-1)
6 -1.5 -1.5 -2 0 0
-1.5 6 -1.5 2 0 0
-1.5 -1.5 322.1 0 0 0
-2 2 0 1650.6 0 0
0 0 0 0 1650.6 -4.1
0 0 0 0 -4.1 15
Shear Modulus GV
35 GPa
Bulk Modulus KV
50 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
3 GPa
Shear Modulus GVRH
18 GPa
Bulk Modulus KVRH
27 GPa
Elastic Anisotropy
140.41
Poisson's Ratio
0.23

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 0.00230 -0.51557
-0.51557 0.51557 0.00000 0.00230 0.00000 0.00000
-0.00008 -0.00008 0.00632 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.51557 C/m2
Crystallographic Direction vmax
0.00000
1.00000
0.00000

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: S Mo_pv
Final Energy/Atom
-7.2367 eV
Corrected Energy
-23.0370 eV
-23.0370 eV = -21.7101 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 38401
  • 644257
  • 43560
  • 43695
  • 40081
  • 76370

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)