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-1.069 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.042 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. |
Density4.02 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToWS2 + MoWSe4 + MoS2 |
Band Gap0.771 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> | 36.2 |
C (mp-48) | <1 0 0> | <0 0 1> | 181.0 |
C (mp-48) | <1 0 1> | <0 0 1> | 181.0 |
C (mp-48) | <1 1 0> | <0 0 1> | 262.5 |
C (mp-48) | <1 1 1> | <0 0 1> | 208.2 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 172.0 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 226.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 108.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 271.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 289.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 253.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 90.5 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 126.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 162.9 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 325.9 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 172.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 289.6 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 289.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 280.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 63.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 144.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 316.8 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 144.8 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 316.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 289.6 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 289.6 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 280.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 90.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 217.2 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 54.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 217.2 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 54.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 190.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 63.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 162.9 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 325.9 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 172.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 81.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 162.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 27.2 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 316.8 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 253.4 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 63.4 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 253.4 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 226.3 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 353.0 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 208.2 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 271.5 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 353.0 |
CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 289.6 |
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 |
---|---|---|---|
W2SeS3 (mp-1028558) | 0.0537 | 0.010 | 3 |
Mo3(SeS2)2 (mp-1025988) | 0.0421 | 0.014 | 3 |
W2SeS3 (mp-1028487) | 0.0567 | 0.011 | 3 |
W3(SeS2)2 (mp-1025577) | 0.0437 | 0.013 | 3 |
WSeS (mp-1023929) | 0.0696 | 0.015 | 3 |
Mo2W(SeS2)2 (mp-1025941) | 0.0435 | 0.043 | 4 |
Mo2W(SeS2)2 (mp-1025934) | 0.0350 | 0.065 | 4 |
MoW2(SeS2)2 (mp-1025919) | 0.0416 | 0.066 | 4 |
MoW2(SeS2)2 (mp-1025824) | 0.0423 | 0.043 | 4 |
Mo3W(SeS3)2 (mp-1027795) | 0.0294 | 0.033 | 4 |
WS2 (mp-1028441) | 0.1221 | 0.001 | 2 |
MoS2 (mp-1025874) | 0.1308 | 0.001 | 2 |
WS2 (mp-1025571) | 0.1219 | 0.001 | 2 |
WS2 (mp-1023925) | 0.1320 | 0.001 | 2 |
MoS2 (mp-1027525) | 0.1300 | 0.001 | 2 |
Te4MoW3(SeS)2 (mp-1030574) | 0.1730 | 0.111 | 5 |
Te2MoWSeS (mp-1030534) | 0.1701 | 0.105 | 5 |
Te2MoWSeS (mp-1030176) | 0.1668 | 0.083 | 5 |
Te2MoWSeS (mp-1028919) | 0.1728 | 0.119 | 5 |
Te4Mo3W(SeS)2 (mp-1027133) | 0.1685 | 0.116 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mo_pv W_pv Se S |
Final Energy/Atom-7.2393 eV |
Corrected Energy-68.1097 eV
Uncorrected energy = -65.1537 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 2.0 atoms) = -0.9440 eV
Corrected energy = -68.1097 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)