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-0.976 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.015 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. |
Density4.11 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMoSe2 + MoS2 |
Band Gap0.646 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 MauguinP3m1 [156] |
HallP 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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> | 36.7 |
C (mp-48) | <1 0 0> | <0 0 1> | 293.8 |
C (mp-48) | <1 0 1> | <0 0 1> | 183.7 |
C (mp-48) | <1 1 0> | <0 0 1> | 266.3 |
C (mp-48) | <1 1 1> | <0 0 1> | 321.4 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 174.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 229.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 110.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 247.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 257.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 257.1 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 367.3 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 146.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 165.3 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 312.2 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 174.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 321.4 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 284.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 64.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 202.0 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 137.7 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 146.9 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 321.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 293.8 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 293.8 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 284.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 91.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 358.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 220.4 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 55.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 192.8 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 64.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 165.3 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 312.2 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 174.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 82.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 110.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 27.5 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 321.4 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 247.9 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 64.3 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 211.2 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 293.8 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 229.6 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 211.2 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 275.5 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 119.4 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 358.1 |
CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 293.8 |
CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 257.1 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
WSeS (mp-1028772) | 0.0336 | 0.015 | 3 |
WSeS (mp-1028764) | 0.0367 | 0.015 | 3 |
WSeS (mp-1028488) | 0.0262 | 0.015 | 3 |
Mo3(SeS2)2 (mp-1025925) | 0.0515 | 0.013 | 3 |
MoSeS (mp-1027580) | 0.0440 | 0.014 | 3 |
MoW(SeS)2 (mp-1030524) | 0.0181 | 0.077 | 4 |
MoW(SeS)2 (mp-1027150) | 0.0192 | 0.077 | 4 |
MoW3(SeS)4 (mp-1080152) | 0.0177 | 0.094 | 4 |
MoW(SeS)2 (mp-1080153) | 0.0190 | 0.077 | 4 |
Mo3W(SeS)4 (mp-1080163) | 0.0123 | 0.077 | 4 |
WS2 (mp-1028441) | 0.1742 | 0.001 | 2 |
Te2Mo (mp-1025576) | 0.1968 | 0.000 | 2 |
WS2 (mp-1025571) | 0.1773 | 0.001 | 2 |
WS2 (mp-1023925) | 0.1872 | 0.001 | 2 |
NbSe2 (mp-568347) | 0.1910 | 0.007 | 2 |
Te4Mo3W(SeS)2 (mp-1030576) | 0.1602 | 0.082 | 5 |
Te4Mo3W(SeS)2 (mp-1030338) | 0.1567 | 0.097 | 5 |
Te4Mo3W(SeS)2 (mp-1030252) | 0.1623 | 0.097 | 5 |
Te2MoWSeS (mp-1030176) | 0.1603 | 0.083 | 5 |
TeMoWSe2S (mp-1029116) | 0.1620 | 0.104 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mo_pv Se S |
Final Energy/Atom-6.9144 eV |
Corrected Energy-85.6272 eV
-85.6272 eV = -82.9734 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)
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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)