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-1.085 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.051 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. |
Density5.06 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToWS2 + MoWSe4 + MoS2 |
Band Gap0.638 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> | 36.0 |
C (mp-48) | <1 0 0> | <0 0 1> | 179.8 |
C (mp-48) | <1 0 1> | <0 0 1> | 179.8 |
C (mp-48) | <1 1 0> | <0 0 1> | 260.7 |
C (mp-48) | <1 1 1> | <0 0 1> | 206.8 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 170.8 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 224.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 9.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 143.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 206.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 143.8 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 206.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 89.9 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 125.9 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 170.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 287.7 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 287.7 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 278.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 62.9 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 143.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 314.6 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 143.8 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 314.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 287.7 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 179.8 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 224.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 161.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 305.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 53.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 188.8 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 62.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 161.8 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 323.6 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 170.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 80.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 161.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 27.0 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 314.6 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 251.7 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 62.9 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 251.7 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 278.7 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 206.8 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 287.7 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 350.6 |
CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 287.7 |
CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 251.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 215.7 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 179.8 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 224.7 |
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 |
---|---|---|---|
MoWS4 (mp-1027269) | 0.1391 | 0.002 | 3 |
Mo3(SeS2)2 (mp-1025925) | 0.1663 | 0.013 | 3 |
MoWS4 (mp-1027647) | 0.1421 | 0.002 | 3 |
W3(SeS2)2 (mp-1025584) | 0.1664 | 0.014 | 3 |
MoSeS (mp-1027492) | 0.0776 | 0.014 | 3 |
MoWSeS3 (mp-1030146) | 0.0093 | 0.034 | 4 |
MoW3(SeS)4 (mp-1028930) | 0.1371 | 0.077 | 4 |
MoW(SeS)2 (mp-1027147) | 0.0667 | 0.077 | 4 |
Mo3W(SeS)4 (mp-1027129) | 0.1356 | 0.076 | 4 |
MoW2(SeS2)2 (mp-1025716) | 0.1516 | 0.066 | 4 |
WS2 (mp-1028441) | 0.2253 | 0.001 | 2 |
Te2Mo (mp-1025576) | 0.2427 | 0.000 | 2 |
WSe2 (mp-1025572) | 0.2426 | 0.000 | 2 |
WS2 (mp-1025571) | 0.2258 | 0.001 | 2 |
WS2 (mp-1023925) | 0.2333 | 0.001 | 2 |
Te4Mo3W(SeS)2 (mp-1030571) | 0.2117 | 0.082 | 5 |
Te2MoWSeS (mp-1030212) | 0.2151 | 0.105 | 5 |
Te4MoW3(SeS)2 (mp-1029145) | 0.2138 | 0.111 | 5 |
Te2MoWSeS (mp-1029021) | 0.2116 | 0.084 | 5 |
Te4Mo3W(SeS)2 (mp-1027463) | 0.2133 | 0.097 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mo_pv W_pv Se S |
Final Energy/Atom-7.5478 eV |
Corrected Energy-94.5357 eV
Uncorrected energy = -90.5737 eV
Composition-based energy adjustment (-0.503 eV/atom x 6.0 atoms) = -3.0180 eV
Composition-based energy adjustment (-0.472 eV/atom x 2.0 atoms) = -0.9440 eV
Corrected energy = -94.5357 eV
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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)