material

MoS2

ID:

mp-1023924

DOI:

10.17188/1354982


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
-1.305 eV

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

Energy Above Hull / Atom
0.002 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
1.73 g/cm3

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

Decomposes To
MoS2
Band Gap
1.658 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 ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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 0> <1 0 0> 278.2
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 0> <1 1 0> 289.1
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> <1 0 0> 111.3
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> <1 0 0> 166.9
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> <1 1 0> 96.4
SiO2 (mp-6930) <1 1 1> <0 0 1> 308.5
KCl (mp-23193) <1 0 0> <0 0 1> 282.1
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> <1 1 0> 96.4
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 0 0> <1 0 0> 278.2
DyScO3 (mp-31120) <1 1 0> <1 1 0> 192.7
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 0> <1 0 0> 278.2
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> <1 0 0> 278.2
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> <1 0 0> 111.3
Te2W (mp-22693) <0 1 1> <1 1 0> 289.1
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> <1 0 1> 169.0
CdWO4 (mp-19387) <1 1 0> <0 0 1> 282.1
CdWO4 (mp-19387) <1 1 1> <0 0 1> 246.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
76 19 1 0 0 0
19 76 1 0 0 0
1 1 2 0 0 0
0 0 0 -0 -0 0
0 0 0 -0 -0 0
0 0 0 0 0 28
Compliance Tensor Sij (10-12Pa-1)
14.2 -3.5 -5.7 0 0 0
-3.5 14.2 -5.7 0 0 0
-5.7 -5.7 658.9 0 0 0
0 0 0 -32361.6 0 0
0 0 0 0 -32361.6 0
0 0 0 0 0 35.4
Shear Modulus GV
14 GPa
Bulk Modulus KV
22 GPa
Shear Modulus GR
-0 GPa
Bulk Modulus KR
2 GPa
Shear Modulus GVRH
7 GPa
Bulk Modulus KVRH
12 GPa
Elastic Anisotropy
-912.53
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
42
U Values
--
Pseudopotentials
VASP PAW: Mo_pv S
Final Energy/Atom
-7.2350 eV
Corrected Energy
-23.0321 eV
-23.0321 eV = -21.7051 eV (uncorrected energy) - 1.3269 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)