material

MoS2

ID:

mp-2815

DOI:

10.17188/1202268

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.

Tags: Molybdenite 2H Molybdenum disulfide Molybdenum sulfide (1/2) Molybdenum(IV) sulfide Molybdenite High pressure experimental phase 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
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
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
1.461 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 ↑ ↓

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%)

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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
MoSeS (mp-1018806) 0.2312 0.014 3
TeMoSe (mp-1030393) 0.2456 0.029 3
WSeS (mp-1028663) 0.2317 0.014 3
MoSeS (mp-1026916) 0.2338 0.013 3
W3(Se2S)2 (mp-1025588) 0.2414 0.013 3
MoW3(SeS)4 (mp-1030536) 0.2312 0.014 4
MoW3(SeS)4 (mp-1028855) 0.2327 0.031 4
Mo3W(SeS)4 (mp-1026927) 0.2321 0.014 4
MoW(SeS)2 (mp-1026911) 0.2351 0.031 4
MoW(SeS)2 (mp-1030742) 0.2354 0.031 4
MoS2 (mp-1018809) 0.1318 0.001 2
VS2 (mp-1013525) 0.1669 0.000 2
WSe2 (mp-1821) 0.1669 0.000 2
MoSe2 (mp-1634) 0.1111 0.000 2
WS2 (mp-224) 0.1050 0.000 2
Te4Mo3W(SeS)2 (mp-1030450) 0.3303 0.060 5
Te4Mo3W(SeS)2 (mp-1030284) 0.3341 0.074 5
Te2MoWSeS (mp-1029213) 0.3305 0.060 5
Te2MoWSeS (mp-1029154) 0.3374 0.080 5
Te4MoW3(SeS)2 (mp-1028626) 0.3360 0.087 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

Commercial molybdenum disulfide (com-MoS2) powder (Aldrich) was soaked in n-butyllithium in hexane (Aldrich) to form LixMoS2. The lithiated product was exfoliated in water to form a quasi-stable suspe [...]
The D-MoS2 were prepared according to the reference reported previously [23]. The specific process is as follows: hexaammonium heptamolybdate tetrahydrate (2mmol, (NH4)6Mo7O244H2O) and thiourea (60 [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition MoS2.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
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
  • 49801
  • 95569
  • 644246
  • 601647
  • 84180
  • 191305
  • 644245
  • 24000
  • 31067
  • 95570
  • 644250
  • 105091
Submitted by
User remarks:
  • Molybdenite 2H
  • High pressure experimental phase
  • Molybdenum disulfide

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)