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-1.052 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.043 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. |
Density4.64 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToWS2 + MoWSe4 + MoS2 |
Band Gap1.124 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) | <1 0 0> | <0 0 1> | 180.8 |
C (mp-48) | <1 0 1> | <0 0 1> | 180.8 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 171.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 271.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 253.2 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 287.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 90.4 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 126.6 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 171.8 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 280.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 63.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 144.7 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 144.7 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 289.4 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 289.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 90.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 307.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 189.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 63.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 162.8 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 325.5 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 171.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 81.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 27.1 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 253.2 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 63.3 |
C (mp-48) | <0 0 1> | <0 0 1> | 36.2 |
C (mp-48) | <1 1 0> | <0 0 1> | 262.2 |
C (mp-48) | <1 1 1> | <0 0 1> | 208.0 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 226.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 108.5 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 289.0 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 253.2 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 226.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 162.8 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 325.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 289.4 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 289.4 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 316.5 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 316.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 280.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 307.4 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 54.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 54.3 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 352.6 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 208.0 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 271.3 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 352.6 |
CdWO4 (mp-19387) | <1 1 0> | <1 0 1> | 289.0 |
CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 253.2 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
WSeS (mp-1028772) | 0.0508 | 0.015 | 3 |
Mo3(SeS2)2 (mp-1025988) | 0.0524 | 0.014 | 3 |
Mo3(SeS2)2 (mp-1025925) | 0.0092 | 0.013 | 3 |
W3(SeS2)2 (mp-1025584) | 0.0112 | 0.014 | 3 |
Mo2SeS3 (mp-1027608) | 0.0284 | 0.011 | 3 |
Mo2W(SeS2)2 (mp-1025948) | 0.0072 | 0.043 | 4 |
MoW2(SeS2)2 (mp-1025917) | 0.0147 | 0.066 | 4 |
Mo2W(SeS2)2 (mp-1025896) | 0.0175 | 0.066 | 4 |
Mo3W(SeS3)2 (mp-1027646) | 0.0275 | 0.034 | 4 |
Mo3W(SeS3)2 (mp-1027537) | 0.0282 | 0.034 | 4 |
WS2 (mp-1028441) | 0.1448 | 0.001 | 2 |
Te2Mo (mp-1025576) | 0.1552 | 0.000 | 2 |
WS2 (mp-1025571) | 0.1440 | 0.001 | 2 |
Te2Mo (mp-1023938) | 0.1529 | 0.001 | 2 |
WS2 (mp-1023925) | 0.1511 | 0.001 | 2 |
Te4Mo3W(SeS)2 (mp-1030576) | 0.1943 | 0.082 | 5 |
Te4Mo3W(SeS)2 (mp-1030338) | 0.1886 | 0.097 | 5 |
Te2MoWSeS (mp-1030176) | 0.1891 | 0.083 | 5 |
Te2MoWSeS (mp-1029947) | 0.1960 | 0.121 | 5 |
Te2MoWSeS (mp-1029121) | 0.1959 | 0.084 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mo_pv W_pv Se S |
Final Energy/Atom-7.4568 eV |
Corrected Energy-70.0670 eV
Uncorrected energy = -67.1110 eV
Composition-based energy adjustment (-0.503 eV/atom x 4.0 atoms) = -2.0120 eV
Composition-based energy adjustment (-0.472 eV/atom x 2.0 atoms) = -0.9440 eV
Corrected energy = -70.0670 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)