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-1.307 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 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. |
Density4.31 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMoS2 |
Band Gap1.336 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%)
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 |
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 GV34 GPa |
Bulk Modulus KV50 GPa |
Shear Modulus GR1 GPa |
Bulk Modulus KR1 GPa |
Shear Modulus GVRH17 GPa |
Bulk Modulus KVRH25 GPa |
Elastic Anisotropy326.23 |
Poisson's Ratio0.22 |
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 |
Explore more synthesis descriptions for materials of composition MoS2.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP 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)
|
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)