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-0.965 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.059 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. |
Density4.50 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMoWSe4 + MoS2 |
Band Gap0.651 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> | 293.4 |
C (mp-48) | <1 0 1> | <0 0 1> | 183.4 |
C (mp-48) | <1 1 0> | <0 0 1> | 265.9 |
C (mp-48) | <1 1 1> | <0 0 1> | 321.0 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 174.2 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 229.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 110.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 247.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 256.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 256.8 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 366.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 91.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 128.4 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 146.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 165.1 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 311.8 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 174.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 321.0 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 284.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 64.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 201.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 137.6 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 146.7 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 321.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 293.4 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 293.4 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 284.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 91.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 357.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 220.1 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 55.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 192.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 64.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 165.1 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 311.8 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 174.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 82.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 201.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 27.5 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 321.0 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 247.6 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 64.2 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 256.8 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 293.4 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 229.3 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 357.6 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 210.9 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 275.1 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 119.2 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
WSeS (mp-1028764) | 0.0239 | 0.015 | 3 |
WSeS (mp-1028488) | 0.0231 | 0.015 | 3 |
MoSeS (mp-1027687) | 0.0278 | 0.015 | 3 |
W3(Se2S)2 (mp-1025599) | 0.0341 | 0.013 | 3 |
MoSeS (mp-1027580) | 0.0207 | 0.014 | 3 |
MoW(SeS)2 (mp-1027159) | 0.0147 | 0.093 | 4 |
MoW(SeS)2 (mp-1027127) | 0.0157 | 0.076 | 4 |
MoW(SeS)2 (mp-1026910) | 0.0161 | 0.076 | 4 |
Mo3W(SeS)4 (mp-1027714) | 0.0089 | 0.059 | 4 |
MoW(SeS)2 (mp-1027510) | 0.0147 | 0.093 | 4 |
WS2 (mp-1028441) | 0.1540 | 0.001 | 2 |
WS2 (mp-1025571) | 0.1578 | 0.001 | 2 |
WS2 (mp-1023925) | 0.1693 | 0.001 | 2 |
MoS2 (mp-1027525) | 0.1803 | 0.001 | 2 |
NbSe2 (mp-568347) | 0.1763 | 0.007 | 2 |
Te4Mo3W(SeS)2 (mp-1030576) | 0.1717 | 0.082 | 5 |
Te4Mo3W(SeS)2 (mp-1030338) | 0.1685 | 0.097 | 5 |
Te4Mo3W(SeS)2 (mp-1030252) | 0.1738 | 0.097 | 5 |
Te2MoWSeS (mp-1030176) | 0.1699 | 0.083 | 5 |
Te2MoWSeS (mp-1029121) | 0.1754 | 0.084 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mo_pv W_pv Se S |
Final Energy/Atom-7.0788 eV |
Corrected Energy-88.8453 eV
Uncorrected energy = -84.9453 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 4.0 atoms) = -1.8880 eV
Corrected energy = -88.8453 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)