Final Magnetic Moment0.079 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-3.021 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.223 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. |
Density4.43 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTi2O3 + TiO + Al2O3 |
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 MauguinImma [74] |
Hall-I 2b 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 1 0> | 202.8 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 198.0 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 301.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 207.0 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 270.4 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 67.6 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 46.0 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 230.2 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 135.2 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 181.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 138.0 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 207.0 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 148.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 345.0 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 172.6 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 57.5 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 138.1 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 241.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 92.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 135.2 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 276.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 46.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 227.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 198.0 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 148.5 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 103.5 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 67.6 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 46.0 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 230.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 230.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 46.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 57.5 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 230.2 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 230.2 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 270.4 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 67.6 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 46.0 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 57.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 310.5 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 276.3 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 270.4 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 184.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 172.5 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 276.0 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 138.1 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 276.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 345.0 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 1> | 287.7 |
MoS2 (mp-1434) | <1 1 1> | <0 0 1> | 241.5 |
Al (mp-134) | <1 1 1> | <0 1 1> | 57.5 |
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 |
---|---|---|---|
Li(NiO2)2 (mvc-16803) | 0.3638 | 0.041 | 3 |
LiV2O4 (mp-771663) | 0.3200 | 0.091 | 3 |
AlV2O4 (mvc-16833) | 0.2507 | 0.207 | 3 |
Ca(NiS2)2 (mvc-16794) | 0.3781 | 0.235 | 3 |
Li(CoO2)2 (mvc-16808) | 0.3251 | 0.032 | 3 |
Li2MnNi3O8 (mp-762610) | 0.3450 | 0.061 | 4 |
Li2MnCr3O8 (mp-780543) | 0.3448 | 0.094 | 4 |
LiVCrO4 (mp-853248) | 0.3468 | 0.088 | 4 |
LiTiVO4 (mp-763509) | 0.3303 | 0.096 | 4 |
Li2MnCo3O8 (mp-777604) | 0.3349 | 0.046 | 4 |
Cr3N4 (mp-1014365) | 0.5707 | 0.191 | 2 |
Fe3O4 (mp-715614) | 0.4997 | 0.466 | 2 |
Cr3O4 (mp-772696) | 0.5584 | 0.082 | 2 |
Ni3O4 (mp-656887) | 0.5773 | 0.000 | 2 |
Zr3S4 (mp-684749) | 0.5066 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Al O |
Final Energy/Atom-8.2375 eV |
Corrected Energy-120.9438 eV
-120.9438 eV = -115.3255 eV (uncorrected energy) - 5.6183 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)