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-0.595 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.136 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. |
Density5.18 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTe2Mo + Te2W + WS2 + MoWSe4 |
Band Gap0.000 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> | 68.1 |
C (mp-48) | <1 0 0> | <0 0 1> | 243.2 |
C (mp-48) | <1 0 1> | <0 0 1> | 282.1 |
C (mp-48) | <1 1 0> | <0 0 1> | 233.5 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 184.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 116.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 243.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 233.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 243.2 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 165.4 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 340.4 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 155.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 97.3 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 233.5 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 243.2 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 272.4 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 68.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 68.1 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 243.2 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 145.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 204.3 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 68.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 97.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 136.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 340.4 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 272.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 68.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 97.3 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 233.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 48.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 116.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 29.2 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 175.1 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 184.8 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 155.6 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 272.4 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 243.2 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 223.7 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 243.2 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 126.5 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 340.4 |
CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 243.2 |
CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 272.4 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 311.3 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 311.3 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 301.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 126.5 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 272.4 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 272.4 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 204.3 |
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 |
---|---|---|---|
TeMoS (mp-1030461) | 0.0855 | 0.078 | 3 |
Te3W2S (mp-1028755) | 0.1451 | 0.083 | 3 |
TeWS (mp-1028604) | 0.0885 | 0.096 | 3 |
Te4W3S2 (mp-1026362) | 0.1068 | 0.092 | 3 |
Te4Mo3S2 (mp-1025769) | 0.1168 | 0.070 | 3 |
TeMo2Se2S (mp-1026979) | 0.0429 | 0.040 | 4 |
TeW2Se2S (mp-1028729) | 0.0488 | 0.049 | 4 |
Te2W3(SeS)2 (mp-1026347) | 0.0122 | 0.065 | 4 |
Te2Mo3(SeS)2 (mp-1025853) | 0.0186 | 0.053 | 4 |
TeMo2Se2S (mp-1027801) | 0.0416 | 0.040 | 4 |
MoSe2 (mp-1025799) | 0.3083 | 0.000 | 2 |
MoSe2 (mp-1027692) | 0.3100 | 0.000 | 2 |
WSe2 (mp-1025572) | 0.3111 | 0.000 | 2 |
MoSe2 (mp-1023940) | 0.3105 | 0.000 | 2 |
WSe2 (mp-1023933) | 0.3118 | 0.001 | 2 |
Te2Mo2W(SeS)2 (mp-1025881) | 0.0083 | 0.133 | 5 |
Te2Mo2W(SeS)2 (mp-1025810) | 0.0166 | 0.085 | 5 |
Te2Mo3W(Se2S)2 (mp-1027760) | 0.0411 | 0.123 | 5 |
Te2Mo2W(SeS)2 (mp-1025731) | 0.0130 | 0.105 | 5 |
Te2MoW2(SeS)2 (mp-1025692) | 0.0175 | 0.087 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Te Mo_pv W_pv Se S |
Final Energy/Atom-6.9267 eV |
Corrected Energy-63.6670 eV
-63.6670 eV = -62.3400 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)
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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)