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-0.895 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.014 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. |
Density5.79 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToWSe2 + WS2 |
Band Gap0.789 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 [164] |
Hall-P 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> | 293.5 |
C (mp-48) | <1 0 1> | <0 0 1> | 183.4 |
C (mp-48) | <1 1 0> | <0 0 1> | 266.0 |
C (mp-48) | <1 1 1> | <0 0 1> | 321.0 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 174.3 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 229.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 110.1 |
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> | 366.9 |
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> | 174.3 |
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> | 201.8 |
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> | 293.5 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 293.5 |
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> | 357.7 |
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> | 174.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 82.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 201.8 |
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> | 211.0 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 293.5 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 229.3 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 357.7 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 211.0 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 275.2 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 119.2 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 357.7 |
CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 293.5 |
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 |
---|---|---|---|
W2Se3S (mp-1028686) | 0.0508 | 0.011 | 3 |
MoSeS (mp-1026916) | 0.0178 | 0.014 | 3 |
Mo3(Se2S)2 (mp-1025819) | 0.0552 | 0.012 | 3 |
Te4Mo3Se2 (mp-1025685) | 0.0563 | 0.025 | 3 |
W3(Se2S)2 (mp-1025588) | 0.0368 | 0.013 | 3 |
MoW3(SeS)4 (mp-1030536) | 0.0117 | 0.076 | 4 |
MoW3(SeS)4 (mp-1028855) | 0.0085 | 0.093 | 4 |
Mo3W(SeS)4 (mp-1026927) | 0.0097 | 0.059 | 4 |
MoW(SeS)2 (mp-1026911) | 0.0079 | 0.076 | 4 |
MoW(SeS)2 (mp-1030742) | 0.0110 | 0.076 | 4 |
Te2Mo (mp-1030319) | 0.1524 | 0.000 | 2 |
WSe2 (mp-1028698) | 0.1502 | 0.000 | 2 |
Te2Mo (mp-1025576) | 0.1475 | 0.000 | 2 |
WSe2 (mp-1025572) | 0.1493 | 0.000 | 2 |
Te2Mo (mp-1023938) | 0.1509 | 0.001 | 2 |
Te4Mo3W(SeS)2 (mp-1030450) | 0.1831 | 0.082 | 5 |
Te4Mo3W(SeS)2 (mp-1030284) | 0.1870 | 0.098 | 5 |
Te2MoWSeS (mp-1029213) | 0.1839 | 0.083 | 5 |
Te2MoWSeS (mp-1029154) | 0.1917 | 0.104 | 5 |
Te4MoW3(SeS)2 (mp-1028626) | 0.1916 | 0.111 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: W_pv Se S |
Final Energy/Atom-7.5372 eV |
Corrected Energy-94.3462 eV
Uncorrected energy = -90.4462 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 = -94.3462 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)