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-0.740 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density4.38 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.283 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> | 38.2 |
C (mp-48) | <1 0 0> | <0 0 1> | 277.3 |
C (mp-48) | <1 0 1> | <0 0 1> | 162.6 |
C (mp-48) | <1 1 0> | <0 0 1> | 229.5 |
C (mp-48) | <1 1 1> | <1 0 1> | 237.2 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 181.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 239.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 114.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 239.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 229.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 239.1 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 162.6 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 334.7 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 153.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 229.5 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 229.5 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 181.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 200.8 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 66.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 66.9 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 306.0 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 143.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 200.8 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 66.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 95.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 135.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 57.4 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 267.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 66.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 229.5 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 229.5 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 181.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 47.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 114.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 28.7 |
InP (mp-20351) | <1 0 0> | <1 0 1> | 316.3 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 181.7 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 153.0 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 267.7 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 1> | 237.2 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 219.9 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 239.1 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 124.3 |
CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 239.1 |
CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 267.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 306.0 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 306.0 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 296.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 124.3 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 267.7 |
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 |
---|---|---|---|
Mo2WSe6 (mp-1025905) | 0.0461 | 0.084 | 3 |
Mo2WSe6 (mp-1025815) | 0.0485 | 0.084 | 3 |
Mo(WSe3)2 (mp-1025787) | 0.0483 | 0.084 | 3 |
Mo(WSe3)2 (mp-1025575) | 0.0509 | 0.084 | 3 |
Te4MoW (mp-1023941) | 0.0469 | 0.014 | 3 |
MoWSeS3 (mp-1027391) | 0.1422 | 0.034 | 4 |
MoW3(SeS3)2 (mp-1029037) | 0.1342 | 0.034 | 4 |
MoW2(SeS2)2 (mp-1025824) | 0.1404 | 0.043 | 4 |
Mo2W(Se2S)2 (mp-1025748) | 0.1422 | 0.073 | 4 |
MoW2(SeS2)2 (mp-1025663) | 0.1372 | 0.043 | 4 |
Te2Mo (mp-1030319) | 0.0817 | 0.000 | 2 |
Te2Mo (mp-1025576) | 0.0599 | 0.000 | 2 |
Te2W (mp-1025573) | 0.0793 | 0.026 | 2 |
Te2W (mp-1023942) | 0.0445 | 0.026 | 2 |
Te2Mo (mp-1023938) | 0.0259 | 0.001 | 2 |
Te4Mo3W(SeS)2 (mp-1030450) | 0.2982 | 0.082 | 5 |
Te4Mo3W(SeS)2 (mp-1030338) | 0.2928 | 0.097 | 5 |
Te2MoWSeS (mp-1030176) | 0.2875 | 0.083 | 5 |
Te2MoWSeS (mp-1029213) | 0.2984 | 0.083 | 5 |
Te2MoWSeS (mp-1029121) | 0.2974 | 0.084 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mo_pv W_pv Se |
Final Energy/Atom-7.0374 eV |
Corrected Energy-44.1126 eV
Uncorrected energy = -42.2246 eV
Composition-based energy adjustment (-0.472 eV/atom x 4.0 atoms) = -1.8880 eV
Corrected energy = -44.1126 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)