material

MoS2
ID:

mp-1434
DOI:

10.17188/1190621

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

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
-1.308 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
4.24 g/cm3

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

Decomposes To
MoS2
Band Gap
1.578 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

Electronic Structure

Topological data for ICSD ID 38401 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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

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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:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
179 45 1 0 0 0
45 179 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 -1.5 322.3 0 0 0
-2 2 0 1655.1 0 0
0 0 0 0 1655.1 -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
140.72
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 0.51556
0.51556 -0.51556 0.00000 0.00230 0.00000 0.00000
0.00000 0.00000 0.00632 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eij‖max
0.72911 C/m2
Crystallographic Direction vmax
-0.00000
1.00000
0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
13.25 0.00 0.00
0.00 13.25 0.00
0.00 0.00 3.70
Dielectric Tensor εij (total)
13.40 0.00 0.00
0.00 13.40 0.00
0.00 0.00 3.71
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
10.07
Polycrystalline dielectric constant εpoly
(total)
10.17
Refractive Index n
3.17
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Te8Mo3W (mp-1030155) 0.3489 0.006 3
Te4MoW (mp-1030106) 0.3484 0.013 3
MoW3Se8 (mp-1028823) 0.3476 0.063 3
Te4MoW (mp-1028594) 0.3489 0.013 3
MoWSe4 (mp-1028514) 0.3475 0.125 3
MoW3(SeS)4 (mp-1030536) 0.3625 0.076 4
MoW3(SeS)4 (mp-1028855) 0.3634 0.093 4
Mo3W(SeS)4 (mp-1026927) 0.3592 0.059 4
Mo3W(Se3S)2 (mp-1027729) 0.3615 0.056 4
MoW(SeS)2 (mp-1080170) 0.3537 0.060 4
TaSe2 (mp-7926) 0.0774 0.004 2
NbSe2 (mp-571133) 0.0700 0.000 2
TaSe2 (mp-1019276) 0.0711 0.004 2
WS2 (mp-9813) 0.0120 0.000 2
TaSe2 (mp-7834) 0.0596 0.000 2
Te4Mo3W(SeS)2 (mp-1030450) 0.4604 0.082 5
Te4Mo3W(SeS)2 (mp-1030284) 0.4625 0.098 5
Te2MoWSeS (mp-1029213) 0.4613 0.083 5
Te4MoW3(SeS)2 (mp-1028626) 0.4666 0.111 5
Te2MoWSeS (mp-1028471) 0.4677 0.138 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
-7.2389 eV
Corrected Energy
-22.7226 eV
Uncorrected energy = -21.7166 eV Composition-based energy adjustment (-0.503 eV/atom x 2.0 atoms) = -1.0060 eV Corrected energy = -22.7226 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 43695
  • 40081
  • 38401
  • 76370
  • 43560
Submitted by
User remarks:
  • Molybdenite 3R
  • Molybdenum(IV) sulfide

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)