Final Magnetic Moment0.003 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-0.908 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.012 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. |
Density4.68 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTi6O |
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 MauguinP31m [162] |
Hall-P 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 1 1> | 143.3 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 232.4 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 1> | 232.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 158.5 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 194.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 48.6 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 298.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 135.9 |
CeO2 (mp-20194) | <1 1 0> | <1 1 1> | 334.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 364.3 |
CeO2 (mp-20194) | <1 0 0> | <1 1 1> | 238.9 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 158.5 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 332.0 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 168.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 67.9 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 170.0 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 48.6 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 145.7 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 332.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 170.0 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 158.5 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 168.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 22.6 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 72.9 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 294.5 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 166.0 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 67.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 232.4 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 168.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 67.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 364.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 294.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 315.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 168.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 113.2 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 168.3 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 332.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 252.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 203.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 265.6 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 252.4 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 90.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 203.8 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 143.3 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 291.4 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 166.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 194.3 |
Te2W (mp-22693) | <0 1 1> | <1 1 1> | 238.9 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 218.6 |
Te2W (mp-22693) | <1 1 0> | <1 0 0> | 218.6 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
OsOF5 (mp-504576) | 0.6073 | 0.000 | 3 |
AsIF12 (mp-555340) | 0.5048 | 0.000 | 3 |
OsOF5 (mp-555514) | 0.6066 | 0.000 | 3 |
Cd(IN)4 (mp-1079041) | 0.6060 | 2.249 | 3 |
SbSNF6 (mp-683956) | 0.7151 | 0.101 | 4 |
Na2H6PtO6 (mp-632760) | 0.7244 | 0.000 | 4 |
Na2Hf(HO)6 (mp-643896) | 0.6299 | 0.018 | 4 |
AsS(IF3)2 (mp-557628) | 0.7023 | 0.000 | 4 |
WBr6 (mp-28483) | 0.4234 | 0.000 | 2 |
PtF6 (mp-505319) | 0.4725 | 0.000 | 2 |
Ti6O (mp-554098) | 0.1131 | 0.000 | 2 |
UF6 (mp-2275) | 0.4450 | 0.000 | 2 |
ReCl6 (mp-1078114) | 0.4214 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv O |
Final Energy/Atom-8.2812 eV |
Corrected Energy-58.6709 eV
-58.6709 eV = -57.9686 eV (uncorrected energy) - 0.7023 eV (MP Anion Correction)
|
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)