Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-1.261 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom< 0.001 eVThe 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. |
Density6.58 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToWS2 |
Band Gap1.566 eVIn 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. |
Hermann MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
MoS2 (mp-1434) | <1 1 0> | <1 1 0> | 0.000 | 235.5 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 0.000 | 135.9 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.000 | 8.8 |
MoS2 (mp-1434) | <1 1 1> | <1 1 0> | 0.000 | 235.5 |
MoS2 (mp-1434) | <1 0 1> | <1 0 0> | 0.000 | 135.9 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.000 | 273.3 |
NdGaO3 (mp-3196) | <1 1 0> | <1 1 0> | 0.003 | 314.0 |
GdScO3 (mp-5690) | <0 1 0> | <1 1 0> | 0.003 | 314.0 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 0.003 | 78.5 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 0.003 | 157.0 |
CaF2 (mp-2741) | <1 0 0> | <1 1 0> | 0.006 | 157.0 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.006 | 135.9 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.009 | 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 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 0.014 | 61.7 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.015 | 8.8 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 0.018 | 167.5 |
BN (mp-984) | <1 0 1> | <0 0 1> | 0.021 | 220.4 |
NdGaO3 (mp-3196) | <1 1 1> | <1 0 0> | 0.023 | 135.9 |
InSb (mp-20012) | <1 1 0> | <1 1 1> | 0.033 | 315.9 |
ZnO (mp-2133) | <1 1 1> | <1 1 0> | 0.036 | 157.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.036 | 61.7 |
CdTe (mp-406) | <1 1 0> | <1 1 1> | 0.041 | 315.9 |
CsI (mp-614603) | <1 0 0> | <1 1 0> | 0.042 | 314.0 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 0.049 | 185.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.049 | 114.6 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 0.051 | 135.9 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 0.051 | 235.5 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 0.061 | 211.6 |
MgAl2O4 (mp-3536) | <1 1 1> | <0 0 1> | 0.061 | 114.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.062 | 114.6 |
SrTiO3 (mp-4651) | <0 0 1> | <1 1 0> | 0.074 | 157.0 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.084 | 135.9 |
Te2W (mp-22693) | <1 1 1> | <1 0 1> | 0.085 | 230.8 |
LiAlO2 (mp-3427) | <1 1 0> | <0 0 1> | 0.093 | 141.1 |
CsI (mp-614603) | <1 1 1> | <0 0 1> | 0.097 | 105.8 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 0.101 | 61.7 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 0.105 | 308.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 0.115 | 246.9 |
TbScO3 (mp-31119) | <0 1 0> | <1 1 0> | 0.117 | 314.0 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 0.117 | 343.9 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 0.119 | 157.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 0.120 | 308.6 |
SrTiO3 (mp-4651) | <1 1 0> | <1 1 0> | 0.121 | 314.0 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 0.123 | 317.2 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 0.126 | 52.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.128 | 167.5 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 0.129 | 326.2 |
SrTiO3 (mp-4651) | <1 1 1> | <1 0 0> | 0.136 | 135.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
196 | 43 | -1 | 0 | 0 | 0 |
43 | 196 | -1 | 0 | 0 | 0 |
-1 | -1 | 0 | 0 | 0 | 0 |
0 | 0 | 0 | 1 | 0 | 0 |
0 | 0 | 0 | 0 | 1 | 0 |
0 | 0 | 0 | 0 | 0 | 76 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.4 | -1.2 | 8.1 | -0.0 | 0.0 | 0.0 |
-1.2 | 5.4 | 8.1 | -0.0 | 0.0 | 0.0 |
8.1 | 8.1 | 2664.4 | -0.0 | 0.0 | 0.0 |
-0.0 | -0.0 | -0.0 | 1614.4 | 0.0 | -0.0 |
0.0 | 0.0 | 0.0 | 0.0 | 1614.4 | -0.0 |
0.0 | 0.0 | 0.0 | -0.0 | 0.0 | 13.1 |
Shear Modulus GV39 GPa |
Bulk Modulus KV53 GPa |
Shear Modulus GR1 GPa |
Bulk Modulus KR0 GPa |
Shear Modulus GVRH20 GPa |
Bulk Modulus KVRH27 GPa |
Elastic Anisotropy401.13 |
Poisson's Ratio0.20 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
12.05 | -0.00 | 0.00 |
-0.00 | 12.05 | 0.00 |
0.00 | 0.00 | 3.66 |
Dielectric Tensor εij (total) |
||
---|---|---|
12.14 | -0.00 | 0.00 |
-0.00 | 12.14 | 0.00 |
0.00 | 0.00 | 3.67 |
Polycrystalline dielectric constant
εpoly∞
9.25
|
Polycrystalline dielectric constant
εpoly
9.31
|
Refractive Index n3.04 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MoW3Se8 (mp-1028823) | 0.2714 | 0.063 | 3 |
WSeS (mp-1028663) | 0.2578 | 0.014 | 3 |
MoSeS (mp-1026916) | 0.2599 | 0.014 | 3 |
MoWSe4 (mp-1028514) | 0.2700 | 0.125 | 3 |
W3(Se2S)2 (mp-1025588) | 0.2687 | 0.013 | 3 |
MoW3(SeS)4 (mp-1030536) | 0.2581 | 0.076 | 4 |
MoW3(SeS)4 (mp-1028855) | 0.2600 | 0.093 | 4 |
Mo3W(SeS)4 (mp-1026927) | 0.2580 | 0.059 | 4 |
MoW(SeS)2 (mp-1026911) | 0.2618 | 0.076 | 4 |
MoW(SeS)2 (mp-1080170) | 0.2583 | 0.060 | 4 |
MoSe2 (mp-7581) | 0.0974 | 0.000 | 2 |
MoS2 (mp-1018809) | 0.0359 | 0.001 | 2 |
WSe2 (mp-1821) | 0.0930 | 0.000 | 2 |
MoSe2 (mp-1634) | 0.0833 | 0.000 | 2 |
MoS2 (mp-2815) | 0.1050 | 0.000 | 2 |
Te4Mo3W(SeS)2 (mp-1030450) | 0.3614 | 0.082 | 5 |
Te4Mo3W(SeS)2 (mp-1030284) | 0.3647 | 0.098 | 5 |
Te2MoWSeS (mp-1029213) | 0.3617 | 0.083 | 5 |
Te2MoWSeS (mp-1029154) | 0.3688 | 0.104 | 5 |
Te4MoW3(SeS)2 (mp-1028626) | 0.3673 | 0.111 | 5 |
Explore more synthesis descriptions for materials of composition WS2.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: W_pv S |
Final Energy/Atom-7.8954 eV |
Corrected Energy-49.3845 eV
Uncorrected energy = -47.3725 eV
Composition-based energy adjustment (-0.503 eV/atom x 4.0 atoms) = -2.0120 eV
Corrected energy = -49.3845 eV
|
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)