Final Magnetic Moment0.005 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-1.466 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.108 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 ToTi3O |
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 MauguinP63/mcm [193] |
Hall-P 6c 2 |
Point Group6/mmm |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 1 1> | 147.6 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 295.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 159.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 75.5 |
CeO2 (mp-20194) | <1 0 0> | <1 1 1> | 246.0 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 341.4 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 159.3 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 305.5 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 130.8 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 135.8 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 218.1 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 237.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 68.3 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 151.1 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 50.4 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 174.4 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 176.3 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 246.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 22.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 201.4 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 250.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 277.0 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 159.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 204.9 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 174.4 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 68.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 277.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 261.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 344.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 174.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 113.8 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 237.6 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 344.4 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 218.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 68.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 201.4 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 201.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 271.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 204.9 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 147.6 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 305.3 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 271.5 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 169.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 91.1 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 196.8 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 273.2 |
Te2W (mp-22693) | <1 1 0> | <1 0 0> | 226.6 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 327.3 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 201.4 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 251.8 |
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Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv O |
Final Energy/Atom-8.4488 eV |
Corrected Energy-68.9947 eV
-68.9947 eV = -67.5902 eV (uncorrected energy) - 1.4046 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)