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 / Atom0.000 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. |
Density6.56 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.618 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 MauguinR3m [160] |
HallR 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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.
Apply Gaussian smoothing:
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] |
---|---|---|---|---|
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.000 | 8.8 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.000 | 8.8 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 0.000 | 68.2 |
MoS2 (mp-1434) | <1 1 0> | <1 1 0> | 0.000 | 118.1 |
MoS2 (mp-1434) | <1 1 1> | <1 1 1> | 0.000 | 118.4 |
MoS2 (mp-1434) | <1 0 1> | <1 0 1> | 0.000 | 68.7 |
WS2 (mp-224) | <1 0 0> | <1 0 0> | 0.000 | 136.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.000 | 273.4 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.009 | 114.6 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.009 | 114.6 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 0.009 | 136.3 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.010 | 68.2 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.010 | 220.5 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 0.015 | 61.7 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.016 | 8.8 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 0.017 | 167.6 |
BN (mp-984) | <1 0 1> | <0 0 1> | 0.019 | 220.5 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 0.029 | 79.4 |
CdWO4 (mp-19387) | <0 1 1> | <1 0 1> | 0.032 | 206.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.038 | 61.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.046 | 114.6 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 0.051 | 185.2 |
MgAl2O4 (mp-3536) | <1 1 1> | <0 0 1> | 0.058 | 114.6 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 0.059 | 211.6 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 0.064 | 158.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.065 | 114.6 |
ZnO (mp-2133) | <1 1 1> | <0 0 1> | 0.069 | 282.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.083 | 68.2 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 0.085 | 211.6 |
CsI (mp-614603) | <1 1 1> | <0 0 1> | 0.093 | 105.8 |
LiAlO2 (mp-3427) | <1 1 0> | <0 0 1> | 0.094 | 141.1 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 0.097 | 61.7 |
ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 0.104 | 326.3 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 0.107 | 308.7 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 0.115 | 158.7 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 0.116 | 343.9 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 0.118 | 246.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 0.122 | 308.7 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 0.125 | 167.6 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 0.127 | 52.9 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 0.128 | 326.3 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.131 | 167.6 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 0.137 | 335.1 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 0.153 | 149.9 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.155 | 114.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.155 | 61.7 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 0.171 | 141.1 |
TiO2 (mp-390) | <1 0 1> | <0 0 1> | 0.191 | 361.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.195 | 8.8 |
Si (mp-149) | <1 1 0> | <0 0 1> | 0.207 | 211.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
194 | 43 | 0 | 0 | 0 | 0 |
43 | 194 | 0 | 0 | 0 | 0 |
0 | 0 | 2 | 0 | 0 | 0 |
0 | 0 | 0 | 0 | 0 | 0 |
0 | 0 | 0 | 0 | 0 | 0 |
0 | 0 | 0 | 0 | 0 | 76 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.4 | -1.2 | -1.1 | 0.0 | 0.0 | -0.0 |
-1.2 | 5.4 | -1.1 | -0.0 | -0.0 | -0.0 |
-1.1 | -1.1 | 585.9 | -0.0 | 0.0 | 0.0 |
0.0 | -0.0 | -0.0 | 3098.4 | -0.0 | -0.0 |
-0.0 | -0.0 | 0.0 | -0.0 | 3098.4 | 0.1 |
-0.0 | -0.0 | 0.0 | -0.0 | 0.1 | 13.2 |
Shear Modulus GV38 GPa |
Bulk Modulus KV53 GPa |
Shear Modulus GR1 GPa |
Bulk Modulus KR2 GPa |
Shear Modulus GVRH20 GPa |
Bulk Modulus KVRH27 GPa |
Elastic Anisotropy294.55 |
Poisson's Ratio0.21 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.00201 | -0.36359 |
-0.36359 | 0.36359 | 0.00000 | -0.00201 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | -0.00556 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.51420 C/m2 |
Crystallographic Direction vmax |
---|
-0.00000 |
1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
12.04 | 0.00 | -0.00 |
0.00 | 12.04 | 0.00 |
-0.00 | 0.00 | 3.63 |
Dielectric Tensor εij (total) |
||
---|---|---|
12.08 | 0.00 | -0.00 |
0.00 | 12.08 | 0.00 |
-0.00 | 0.00 | 3.63 |
Polycrystalline dielectric constant
εpoly∞
9.24
|
Polycrystalline dielectric constant
εpoly
9.26
|
Refractive Index n3.04 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Te8Mo3W (mp-1030155) | 0.3461 | 0.006 | 3 |
Te4MoW (mp-1030106) | 0.3457 | 0.013 | 3 |
MoW3Se8 (mp-1028823) | 0.3454 | 0.063 | 3 |
Te4MoW (mp-1028594) | 0.3458 | 0.013 | 3 |
MoWSe4 (mp-1028514) | 0.3451 | 0.125 | 3 |
MoW3(SeS)4 (mp-1030536) | 0.3596 | 0.076 | 4 |
MoW3(SeS)4 (mp-1028855) | 0.3606 | 0.093 | 4 |
Mo3W(SeS)4 (mp-1026927) | 0.3567 | 0.059 | 4 |
Mo3W(Se3S)2 (mp-1027729) | 0.3598 | 0.056 | 4 |
MoW(SeS)2 (mp-1080170) | 0.3512 | 0.060 | 4 |
TaSe2 (mp-7926) | 0.0809 | 0.004 | 2 |
NbSe2 (mp-571133) | 0.0810 | 0.000 | 2 |
TaSe2 (mp-1019276) | 0.0807 | 0.004 | 2 |
TaSe2 (mp-7834) | 0.0682 | 0.000 | 2 |
MoS2 (mp-1434) | 0.0120 | 0.000 | 2 |
Te4Mo3W(SeS)2 (mp-1030450) | 0.4571 | 0.082 | 5 |
Te4Mo3W(SeS)2 (mp-1030284) | 0.4593 | 0.098 | 5 |
Te2MoWSeS (mp-1029213) | 0.4580 | 0.083 | 5 |
Te4MoW3(SeS)2 (mp-1028626) | 0.4632 | 0.111 | 5 |
Te2MoWSeS (mp-1028471) | 0.4645 | 0.138 | 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-7.8956 eV |
Corrected Energy-24.6929 eV
Uncorrected energy = -23.6869 eV
Composition-based energy adjustment (-0.503 eV/atom x 2.0 atoms) = -1.0060 eV
Corrected energy = -24.6929 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)