Final Magnetic Moment0.001 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-0.383 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.025 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. |
Density4.74 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTe2Mo + MoSe2 |
Band Gap0.542 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 MauguinP6m2 [187] |
HallP 6 2 |
Point Group6m2 |
Crystal Systemhexagonal |
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> | 136.2 |
C (mp-48) | <1 0 0> | <0 0 1> | 167.7 |
C (mp-48) | <1 0 1> | <0 0 1> | 293.4 |
C (mp-48) | <1 1 0> | <0 0 1> | 324.9 |
C (mp-48) | <1 1 1> | <0 0 1> | 303.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 73.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 73.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 262.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 125.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 283.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 178.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 241.0 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 283.0 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 199.1 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 167.7 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 283.0 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 199.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 199.1 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 283.0 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 293.4 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 73.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 293.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 262.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 188.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 199.1 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 167.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 199.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 209.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 199.1 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 104.8 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 251.5 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 111.3 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 272.5 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 293.4 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 209.6 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 230.6 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 293.4 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 314.4 |
CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 241.0 |
CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 324.9 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 220.1 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 293.4 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 73.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 10.5 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 272.5 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 111.3 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 272.5 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 94.3 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 62.9 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 83.8 |
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 |
---|---|---|---|
Te3Mo2Se (mp-1030447) | 0.0487 | 0.021 | 3 |
WSeS (mp-1028663) | 0.0563 | 0.014 | 3 |
Te3W2Se (mp-1028598) | 0.0502 | 0.042 | 3 |
Te4W3Se2 (mp-1026356) | 0.0185 | 0.044 | 3 |
W3(Se2S)2 (mp-1025588) | 0.0531 | 0.013 | 3 |
Te3MoWSe (mp-1030161) | 0.0470 | 0.052 | 4 |
Te4Mo(WSe)2 (mp-1025682) | 0.0171 | 0.068 | 4 |
Te4Mo2WSe2 (mp-1025675) | 0.0133 | 0.059 | 4 |
Te4Mo2WSe2 (mp-1025626) | 0.0154 | 0.084 | 4 |
Te4Mo(WSe)2 (mp-1025585) | 0.0094 | 0.093 | 4 |
Te2Mo (mp-1030319) | 0.1912 | 0.000 | 2 |
WSe2 (mp-1028698) | 0.1868 | 0.000 | 2 |
Te2Mo (mp-1025576) | 0.1849 | 0.000 | 2 |
WSe2 (mp-1025572) | 0.1843 | 0.000 | 2 |
Te2Mo (mp-1023938) | 0.1876 | 0.001 | 2 |
Te4Mo3W(SeS)2 (mp-1030450) | 0.1456 | 0.082 | 5 |
Te4Mo3W(SeS)2 (mp-1030284) | 0.1509 | 0.098 | 5 |
Te2MoWSeS (mp-1029213) | 0.1467 | 0.083 | 5 |
Te2MoWSeS (mp-1029154) | 0.1552 | 0.104 | 5 |
Te4MoW3(SeS)2 (mp-1028626) | 0.1551 | 0.111 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Te Mo_pv Se |
Final Energy/Atom-6.1718 eV |
Corrected Energy-58.1782 eV
Uncorrected energy = -55.5462 eV
Composition-based energy adjustment (-0.472 eV/atom x 2.0 atoms) = -0.9440 eV
Composition-based energy adjustment (-0.422 eV/atom x 4.0 atoms) = -1.6880 eV
Corrected energy = -58.1782 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)