material

MoS2
ID:

mp-1025874
DOI:

10.17188/1356030

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
Non-magnetic
Formation Energy / Atom
-1.306 eV

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

Energy Above Hull / Atom
< 0.001 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
2.80 g/cm3

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

Decomposes To
MoS2
Band Gap
1.499 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
P6m2 [187]
Hall
P 6 2
Point Group
6m2
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA† [Å2]
C (mp-48) <0 0 1> <0 0 1> 35.3
C (mp-48) <1 0 0> <0 0 1> 176.3
C (mp-48) <1 0 1> <0 0 1> 176.3
C (mp-48) <1 1 1> <0 0 1> 202.7
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 26.4
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 79.3
LaAlO3 (mp-2920) <1 1 1> <0 0 1> 132.2
AlN (mp-661) <0 0 1> <0 0 1> 8.8
AlN (mp-661) <1 0 0> <0 0 1> 141.0
AlN (mp-661) <1 0 1> <0 0 1> 167.5
AlN (mp-661) <1 1 0> <0 0 1> 141.0
AlN (mp-661) <1 1 1> <0 0 1> 202.7
CeO2 (mp-20194) <1 0 0> <0 0 1> 88.1
CeO2 (mp-20194) <1 1 0> <0 0 1> 211.5
GaAs (mp-2534) <1 1 0> <0 0 1> 238.0
GaAs (mp-2534) <1 1 1> <0 0 1> 167.5
BaF2 (mp-1029) <1 0 0> <0 0 1> 282.1
BaF2 (mp-1029) <1 1 0> <0 0 1> 282.1
BaF2 (mp-1029) <1 1 1> <0 0 1> 273.2
SiO2 (mp-6930) <0 0 1> <0 0 1> 273.2
SiO2 (mp-6930) <1 0 0> <0 0 1> 141.0
SiO2 (mp-6930) <1 0 1> <0 0 1> 335.0
SiO2 (mp-6930) <1 1 0> <0 0 1> 141.0
SiO2 (mp-6930) <1 1 1> <0 0 1> 308.5
KCl (mp-23193) <1 0 0> <1 0 0> 206.2
KCl (mp-23193) <1 1 0> <0 0 1> 176.3
KCl (mp-23193) <1 1 1> <0 0 1> 220.4
DyScO3 (mp-31120) <0 0 1> <0 0 1> 158.7
DyScO3 (mp-31120) <0 1 0> <0 0 1> 317.3
DyScO3 (mp-31120) <0 1 1> <0 0 1> 52.9
DyScO3 (mp-31120) <1 1 0> <0 0 1> 317.3
InAs (mp-20305) <1 0 0> <0 0 1> 308.5
InAs (mp-20305) <1 1 1> <0 0 1> 273.2
ZnSe (mp-1190) <1 1 1> <0 0 1> 167.5
KTaO3 (mp-3614) <1 0 0> <0 0 1> 343.8
KTaO3 (mp-3614) <1 1 0> <0 0 1> 361.4
KTaO3 (mp-3614) <1 1 1> <0 0 1> 114.6
InP (mp-20351) <1 1 0> <0 0 1> 246.8
InP (mp-20351) <1 1 1> <0 0 1> 61.7
Te2W (mp-22693) <0 0 1> <0 0 1> 246.8
CdWO4 (mp-19387) <0 0 1> <0 0 1> 273.2
CdWO4 (mp-19387) <0 1 0> <0 0 1> 202.7
CdWO4 (mp-19387) <0 1 1> <0 0 1> 282.1
CdWO4 (mp-19387) <1 1 0> <0 0 1> 282.1
CdWO4 (mp-19387) <1 1 1> <0 0 1> 246.8
TePb (mp-19717) <1 0 0> <0 0 1> 211.5
TePb (mp-19717) <1 1 0> <0 0 1> 176.3
TePb (mp-19717) <1 1 1> <0 0 1> 79.3
Te2Mo (mp-602) <0 0 1> <0 0 1> 79.3
Te2Mo (mp-602) <1 0 1> <0 0 1> 220.4
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
122 30 0 -0 0 0
30 122 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 46
Compliance Tensor Sij (10-12Pa-1)
8.8 -2.2 -0.7 0 0 0
-2.2 8.8 -0.7 0 0 0
-0.7 -0.7 631 0 0 0
0 0 0 6065.4 0 0
0 0 0 0 6065.4 0
0 0 0 0 0 21.9
Shear Modulus GV
23 GPa
Bulk Modulus KV
34 GPa
Shear Modulus GR
0 GPa
Bulk Modulus KR
2 GPa
Shear Modulus GVRH
12 GPa
Bulk Modulus KVRH
18 GPa
Elastic Anisotropy
321.85
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Mo_pv S
Final Energy/Atom
-7.2362 eV
Corrected Energy
-69.1068 eV
-69.1068 eV = -65.1260 eV (uncorrected energy) - 3.9808 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

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User remarks:
  • MAGICS calculation of band structures of 2D TMDC stacked heterostructures
  • MP user submission

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)