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-1.308 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. |
Density2.80 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMoS2 |
Band Gap1.509 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 MauguinP6m2 [187] |
HallP 6 2 |
Point Group6m2 |
Crystal Systemhexagonal |
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] |
---|---|---|---|
C (mp-48) | <0 0 1> | <0 0 1> | 35.3 |
C (mp-48) | <1 0 0> | <0 0 1> | 176.3 |
C (mp-48) | <1 0 1> | <0 0 1> | 176.3 |
C (mp-48) | <1 1 1> | <0 0 1> | 202.7 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 26.4 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 79.3 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 132.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 8.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 141.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 167.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 141.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 202.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 88.1 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 211.5 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 238.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 167.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 282.1 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 282.1 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 273.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 273.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 141.0 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 335.0 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 141.0 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 308.5 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 206.2 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 176.3 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 220.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 158.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 317.3 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 52.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 317.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 308.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 273.2 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 167.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 343.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 361.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 114.6 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 246.8 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 61.7 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 246.8 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 273.2 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 202.7 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 282.1 |
CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 282.1 |
CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 246.8 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 211.5 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 176.3 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 79.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 79.3 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 220.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
122 | 30 | 0 | 0 | 0 | 0 |
30 | 122 | 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 | 46 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.8 | -2.2 | -0.7 | 0 | 0 | 0 |
-2.2 | 8.8 | -0.7 | 0 | 0 | 0 |
-0.7 | -0.7 | 630.4 | 0 | 0 | 0 |
0 | 0 | 0 | 6065.4 | 0 | 0 |
0 | 0 | 0 | 0 | 6065.4 | 0 |
0 | 0 | 0 | 0 | 0 | 21.9 |
Shear Modulus GV23 GPa |
Bulk Modulus KV34 GPa |
Shear Modulus GR0 GPa |
Bulk Modulus KR2 GPa |
Shear Modulus GVRH12 GPa |
Bulk Modulus KVRH18 GPa |
Elastic Anisotropy321.80 |
Poisson's Ratio0.23 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
W2SeS3 (mp-1028558) | 0.1413 | 0.010 | 3 |
Mo2WS6 (mp-1025922) | 0.1442 | 0.002 | 3 |
Mo2WS6 (mp-1025911) | 0.1436 | 0.002 | 3 |
Mo(WS3)2 (mp-1025689) | 0.1444 | 0.002 | 3 |
MoWS4 (mp-1023954) | 0.1368 | 0.002 | 3 |
MoW3(SeS)4 (mp-1028947) | 0.1398 | 0.075 | 4 |
Mo2W(SeS2)2 (mp-1026023) | 0.1308 | 0.042 | 4 |
MoW2(SeS2)2 (mp-1025824) | 0.1498 | 0.043 | 4 |
Mo3W(SeS3)2 (mp-1027795) | 0.1441 | 0.033 | 4 |
MoW(SeS)2 (mp-1023955) | 0.1526 | 0.059 | 4 |
WS2 (mp-1028441) | 0.0681 | 0.001 | 2 |
WS2 (mp-1025571) | 0.0594 | 0.001 | 2 |
MoS2 (mp-1023939) | 0.0431 | 0.001 | 2 |
WS2 (mp-1023925) | 0.0653 | 0.001 | 2 |
MoS2 (mp-1027525) | 0.0230 | 0.001 | 2 |
Te4MoW3(SeS)2 (mp-1030574) | 0.2754 | 0.111 | 5 |
Te2MoWSeS (mp-1030534) | 0.2724 | 0.105 | 5 |
Te2MoWSeS (mp-1030176) | 0.2740 | 0.083 | 5 |
Te2MoWSeS (mp-1028919) | 0.2778 | 0.119 | 5 |
Te4Mo3W(SeS)2 (mp-1027133) | 0.2719 | 0.116 | 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-7.2383 eV |
Corrected Energy-69.1253 eV
-69.1253 eV = -65.1445 eV (uncorrected energy) - 3.9808 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)