material

MoS2
ID:

mp-1018809
DOI:

10.17188/1350454

Tags: Molybdenum disulfide

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
NM
Formation Energy / Atom
-1.307 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
4.31 g/cm3

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

Decomposes To
MoS2
Band Gap
1.336 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

Electronic Structure

Topological data for ICSD ID 644259 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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]
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 309.0
GaTe (mp-542812) <0 0 1> <0 0 1> 309.0
BaF2 (mp-1029) <1 1 1> <0 0 1> 273.7
NdGaO3 (mp-3196) <1 1 0> <1 1 0> 309.3
WS2 (mp-224) <0 0 1> <0 0 1> 8.8
MoS2 (mp-1434) <0 0 1> <0 0 1> 8.8
WS2 (mp-224) <1 1 1> <1 1 1> 77.8
WS2 (mp-224) <1 1 0> <1 1 0> 77.3
WS2 (mp-224) <1 0 0> <1 0 0> 44.6
WS2 (mp-224) <1 0 1> <1 0 1> 45.5
MoS2 (mp-1434) <1 1 0> <1 1 0> 232.0
MoS2 (mp-1434) <1 0 0> <1 0 0> 133.9
MoSe2 (mp-1634) <0 0 1> <0 0 1> 114.8
WSe2 (mp-1821) <0 0 1> <0 0 1> 114.8
TiO2 (mp-2657) <1 0 1> <1 1 0> 77.3
MoS2 (mp-1434) <1 0 1> <1 0 0> 133.9
GdScO3 (mp-5690) <0 1 0> <1 1 0> 309.3
NaCl (mp-22862) <1 1 1> <0 0 1> 167.7
CaF2 (mp-2741) <1 0 0> <1 1 0> 154.7
Mg (mp-153) <1 0 0> <1 0 0> 133.9
GdScO3 (mp-5690) <0 0 1> <1 1 1> 155.7
BN (mp-984) <1 0 1> <0 0 1> 220.7
MgO (mp-1265) <1 1 1> <0 0 1> 220.7
NdGaO3 (mp-3196) <1 1 1> <1 0 0> 133.9
InP (mp-20351) <1 1 1> <0 0 1> 61.8
Mg (mp-153) <0 0 1> <0 0 1> 8.8
GaP (mp-2490) <1 0 0> <1 1 0> 154.7
CsI (mp-614603) <1 0 0> <1 1 0> 309.3
ZnO (mp-2133) <1 1 1> <1 1 0> 154.7
LiF (mp-1138) <1 1 1> <0 0 1> 114.8
Te2W (mp-22693) <0 1 1> <1 1 0> 232.0
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 114.8
CdS (mp-672) <0 0 1> <0 0 1> 61.8
SrTiO3 (mp-4651) <0 0 1> <1 1 0> 154.7
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 185.4
GaN (mp-804) <1 0 0> <1 0 0> 133.9
CsI (mp-614603) <1 1 1> <0 0 1> 105.9
PbS (mp-21276) <1 1 1> <0 0 1> 61.8
GaSe (mp-1943) <0 0 1> <0 0 1> 114.8
Te2W (mp-22693) <1 1 1> <1 0 1> 227.5
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 141.3
SrTiO3 (mp-4651) <1 1 0> <1 1 0> 309.3
Te2W (mp-22693) <0 1 0> <1 0 0> 223.2
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 344.3
ZnTe (mp-2176) <1 0 0> <0 0 1> 309.0
YAlO3 (mp-3792) <0 1 1> <0 0 1> 335.5
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 326.6
SrTiO3 (mp-4651) <1 1 1> <1 0 0> 133.9
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 223.2
DyScO3 (mp-31120) <1 0 1> <1 0 0> 267.9
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
178 44 1 0 0 0
44 178 1 0 0 0
1 1 1 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 67
Compliance Tensor Sij (10-12Pa-1)
6 -1.5 -2.8 0 0 0
-1.5 6 -2.8 0 0 0
-2.8 -2.8 944.7 0 0 0
0 0 0 3514 0 0
0 0 0 0 3514 0
0 0 0 0 0 15
Shear Modulus GV
34 GPa
Bulk Modulus KV
50 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
1 GPa
Shear Modulus GVRH
17 GPa
Bulk Modulus KVRH
25 GPa
Elastic Anisotropy
326.23
Poisson's Ratio
0.22

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
MoW3Se8 (mp-1028823) 0.2727 0.063 3
WSeS (mp-1028663) 0.2621 0.014 3
MoSeS (mp-1026916) 0.2627 0.014 3
MoWSe4 (mp-1028514) 0.2718 0.125 3
W3(Se2S)2 (mp-1025588) 0.2714 0.013 3
MoW3(SeS)4 (mp-1030536) 0.2628 0.076 4
MoW3(SeS)4 (mp-1028855) 0.2642 0.093 4
Mo3W(SeS)4 (mp-1026927) 0.2614 0.059 4
MoW(SeS)2 (mp-1026911) 0.2659 0.076 4
MoW(SeS)2 (mp-1080170) 0.2608 0.060 4
MoSe2 (mp-7581) 0.0982 0.000 2
TaSe2 (mp-500) 0.1100 0.004 2
WSe2 (mp-1821) 0.1106 0.000 2
MoSe2 (mp-1634) 0.1158 0.000 2
WS2 (mp-224) 0.0359 0.000 2
Te4Mo3W(SeS)2 (mp-1030450) 0.3682 0.082 5
Te4Mo3W(SeS)2 (mp-1030284) 0.3712 0.098 5
Te2MoWSeS (mp-1029213) 0.3687 0.083 5
Te2MoWSeS (mp-1029154) 0.3760 0.104 5
Te4MoW3(SeS)2 (mp-1028626) 0.3744 0.111 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

10.1002/cnma.201600117
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 [...]
10.1007/s10854-017-6430-8
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: Mo_pv S
Final Energy/Atom
-7.2378 eV
Corrected Energy
-46.0806 eV
-46.0806 eV = -43.4268 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 644259
Submitted by
User remarks:
  • 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)