Final Magnetic Moment0.008 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-2.851 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.159 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. |
Density4.72 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTiO2 + Zn |
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/m [12] |
Hall-C 2y |
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] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 291.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 171.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 323.8 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 144.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 202.2 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 129.5 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 226.6 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 288.8 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 -1> | 291.4 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 86.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 161.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 -1> | 97.1 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 213.8 |
AlN (mp-661) | <0 0 1> | <1 0 -1> | 291.4 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 259.0 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 194.3 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 161.9 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 194.3 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 291.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 231.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 -1> | 356.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 259.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 231.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 57.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 317.7 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 214.6 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 161.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 171.0 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 213.8 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 231.0 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 144.4 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 323.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 213.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 202.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 251.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 85.5 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 171.0 |
Ag (mp-124) | <1 1 1> | <1 0 -1> | 323.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 299.3 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 213.8 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 202.2 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 299.3 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 213.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 85.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 171.0 |
LiF (mp-1138) | <1 1 1> | <1 0 -1> | 259.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 356.1 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 288.8 |
BN (mp-984) | <0 0 1> | <1 0 0> | 86.6 |
BN (mp-984) | <1 0 0> | <0 0 1> | 213.8 |
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Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Zn O |
Final Energy/Atom-7.7130 eV |
Corrected Energy-113.6002 eV
-113.6002 eV = -107.9819 eV (uncorrected energy) - 5.6183 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)