Final Magnetic Moment1.961 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.327 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.218 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. |
Density5.15 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZn2Te3O8 + Ti3Zn2O8 + TiO2 + Te |
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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 99.2 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 297.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 297.7 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 297.7 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 297.7 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 174.0 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 174.0 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 174.0 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 297.7 |
InSb (mp-20012) | <1 1 1> | <1 0 0> | 297.7 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 297.7 |
TePb (mp-19717) | <1 1 1> | <1 0 0> | 297.7 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 99.2 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 297.7 |
Ga2O3 (mp-886) | <1 0 1> | <0 0 1> | 139.6 |
Si (mp-149) | <1 0 0> | <1 0 0> | 297.7 |
Au (mp-81) | <1 0 0> | <1 0 1> | 174.0 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 297.7 |
CdTe (mp-406) | <1 0 0> | <1 0 1> | 174.0 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 297.7 |
CdTe (mp-406) | <1 1 1> | <1 0 0> | 297.7 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 297.7 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 99.2 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 139.6 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 139.6 |
TiO2 (mp-2657) | <0 0 1> | <1 0 1> | 174.0 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 99.2 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 297.7 |
MgF2 (mp-1249) | <1 0 0> | <1 0 1> | 174.0 |
MgF2 (mp-1249) | <1 1 1> | <1 0 0> | 297.7 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 297.7 |
InSb (mp-20012) | <1 0 0> | <1 0 1> | 174.0 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 198.5 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 297.7 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 297.7 |
Al2O3 (mp-1143) | <1 0 1> | <1 0 0> | 198.5 |
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 |
---|---|---|---|
TiAg2O3 (mp-29160) | 0.5937 | 0.037 | 3 |
Li2W2O7 (mp-540541) | 0.6629 | 0.010 | 3 |
SrSc2O4 (mp-772633) | 0.6732 | 0.013 | 3 |
BaTl2O4 (mp-771826) | 0.6302 | 0.050 | 3 |
BaLa2O4 (mp-772798) | 0.6589 | 0.054 | 3 |
Li4V3(OF2)4 (mp-764833) | 0.6365 | 0.044 | 4 |
Li2Mn2OF6 (mp-767118) | 0.6529 | 0.060 | 4 |
Li2VOF4 (mp-764695) | 0.6472 | 0.009 | 4 |
ZnCu2(TeO4)2 (mvc-10151) | 0.6317 | 0.117 | 4 |
Zn2AgWO6 (mvc-7100) | 0.5874 | 0.079 | 4 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Zn Te O |
Final Energy/Atom-6.6728 eV |
Corrected Energy-425.6527 eV
-425.6527 eV = -400.3702 eV (uncorrected energy) - 25.2824 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)