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-1.103 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.034 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. |
Density5.07 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToWS2 + MoWSe4 + MoS2 |
Band Gap1.125 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> | 35.9 |
C (mp-48) | <1 0 0> | <0 0 1> | 179.5 |
C (mp-48) | <1 0 1> | <0 0 1> | 179.5 |
C (mp-48) | <1 1 0> | <0 0 1> | 260.3 |
C (mp-48) | <1 1 1> | <0 0 1> | 206.5 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 26.9 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 71.8 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 224.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 9.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 143.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 206.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 143.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 206.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 89.8 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 125.7 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 170.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 287.3 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 287.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 278.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 62.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 143.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 314.2 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 143.6 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 314.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 287.3 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 179.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 224.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 161.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 305.2 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 53.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 323.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 188.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 62.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 161.6 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 233.4 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 170.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 80.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 161.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 26.9 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 314.2 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 251.4 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 62.8 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 251.4 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 278.3 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 206.5 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 287.3 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 350.1 |
CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 287.3 |
CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 251.4 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 215.4 |
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-1028764) | 0.0606 | 0.015 | 3 |
Mo3(SeS2)2 (mp-1025988) | 0.0478 | 0.014 | 3 |
W2SeS3 (mp-1028487) | 0.0141 | 0.011 | 3 |
W3(SeS2)2 (mp-1025577) | 0.0300 | 0.013 | 3 |
Mo2SeS3 (mp-1027608) | 0.0491 | 0.011 | 3 |
MoW3(SeS3)2 (mp-1029234) | 0.0158 | 0.051 | 4 |
Mo3W(SeS3)2 (mp-1027294) | 0.0138 | 0.033 | 4 |
MoWSeS3 (mp-1027274) | 0.0093 | 0.034 | 4 |
MoWSeS3 (mp-1026975) | 0.0083 | 0.033 | 4 |
MoWSeS3 (mp-1030745) | 0.0082 | 0.034 | 4 |
WSe2 (mp-1028698) | 0.1379 | 0.000 | 2 |
WS2 (mp-1028441) | 0.1310 | 0.001 | 2 |
WSe2 (mp-1025572) | 0.1384 | 0.000 | 2 |
WS2 (mp-1025571) | 0.1355 | 0.001 | 2 |
WSe2 (mp-1023933) | 0.1449 | 0.001 | 2 |
Te2MoWSeS (mp-1030534) | 0.1864 | 0.105 | 5 |
Te4Mo3W(SeS)2 (mp-1030338) | 0.1838 | 0.097 | 5 |
Te2MoWSeS (mp-1030176) | 0.1772 | 0.083 | 5 |
Te2MoWSeS (mp-1028919) | 0.1864 | 0.119 | 5 |
Te4Mo3W(SeS)2 (mp-1027133) | 0.1851 | 0.116 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mo_pv W_pv Se S |
Final Energy/Atom-7.5654 eV |
Corrected Energy-94.7654 eV
-94.7654 eV = -90.7846 eV (uncorrected energy) - 3.9808 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)