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-0.274 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 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. |
Density4.19 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTe2Mo |
Band Gap1.240 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> | 98.7 |
C (mp-48) | <1 0 0> | <0 0 1> | 175.5 |
C (mp-48) | <1 0 1> | <0 0 1> | 274.2 |
C (mp-48) | <1 1 0> | <0 0 1> | 340.0 |
C (mp-48) | <1 1 1> | <0 0 1> | 340.0 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 76.8 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 296.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 32.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 120.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 142.6 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 270.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 142.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 230.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 164.5 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 208.4 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 175.5 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 156.2 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 270.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 208.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 208.4 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 329.0 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 263.2 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 208.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 186.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 361.9 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 156.2 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 263.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 208.4 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 175.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 208.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 351.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 208.4 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 175.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 21.9 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 270.6 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 175.5 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 285.2 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 109.7 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 153.5 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 241.3 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 274.2 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 0> | 156.2 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 361.9 |
CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 120.6 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 307.1 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 76.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 11.0 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 270.6 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 54.8 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 285.2 |
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 |
---|---|---|---|
Mo2WSe6 (mp-1025815) | 0.0510 | 0.084 | 3 |
Mo(WSe3)2 (mp-1025787) | 0.0529 | 0.084 | 3 |
Mo(WSe3)2 (mp-1025575) | 0.0492 | 0.084 | 3 |
Te4MoW (mp-1023941) | 0.0305 | 0.014 | 3 |
MoWSe4 (mp-1023928) | 0.0259 | 0.000 | 3 |
MoW3(SeS)4 (mp-1030536) | 0.1454 | 0.076 | 4 |
MoW3(SeS3)2 (mp-1029037) | 0.1468 | 0.034 | 4 |
Mo3W(SeS)4 (mp-1026927) | 0.1502 | 0.059 | 4 |
Mo2W(Se2S)2 (mp-1025748) | 0.1497 | 0.073 | 4 |
MoW(SeS)2 (mp-1080170) | 0.1488 | 0.060 | 4 |
Te2Mo (mp-1030319) | 0.0729 | 0.000 | 2 |
Te2Mo (mp-1025576) | 0.0487 | 0.000 | 2 |
Te2W (mp-1025573) | 0.0694 | 0.026 | 2 |
Te2W (mp-1023942) | 0.0296 | 0.026 | 2 |
WSe2 (mp-1023933) | 0.0821 | 0.001 | 2 |
Te2Mo3W(Se2S)2 (mp-1030575) | 0.3028 | 0.087 | 5 |
Te4Mo3W(SeS)2 (mp-1030450) | 0.3022 | 0.082 | 5 |
Te4Mo3W(SeS)2 (mp-1030338) | 0.2999 | 0.097 | 5 |
Te2MoWSeS (mp-1030176) | 0.2934 | 0.083 | 5 |
Te2MoWSeS (mp-1029213) | 0.3021 | 0.083 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Te Mo_pv |
Final Energy/Atom-5.9849 eV |
Corrected Energy-37.5976 eV
Uncorrected energy = -35.9096 eV
Composition-based energy adjustment (-0.422 eV/atom x 4.0 atoms) = -1.6880 eV
Corrected energy = -37.5976 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)