Final Magnetic Moment0.027 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-2.723 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.288 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. |
Density4.94 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 MauguinPnma [62] |
Hall-P 2ac 2n |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 102.6 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 287.7 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 251.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 307.5 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 106.3 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 287.7 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 319.6 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 107.4 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 169.8 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 335.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 195.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 351.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 107.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 335.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 307.5 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 251.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 111.8 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 107.4 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 223.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 167.7 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 319.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 195.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 167.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 195.7 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 223.7 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 297.2 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 297.2 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 297.2 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 84.9 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 159.8 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 212.3 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 95.9 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 255.7 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 287.7 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 287.7 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 251.6 |
YVO4 (mp-19133) | <0 0 1> | <0 1 1> | 212.3 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 335.4 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 251.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 55.9 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 214.9 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 159.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 307.5 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 84.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 223.7 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 191.8 |
CdS (mp-672) | <1 1 1> | <0 1 1> | 212.3 |
BN (mp-984) | <1 0 0> | <0 1 1> | 212.3 |
BN (mp-984) | <1 1 1> | <0 0 1> | 195.7 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 167.7 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ti2ZnO4 (mvc-12414) | 0.4275 | 0.159 | 3 |
Li4MnF7 (mp-777717) | 0.5254 | 0.197 | 3 |
V2ZnO4 (mvc-12029) | 0.4259 | 0.326 | 3 |
Zn(SnO2)2 (mvc-7286) | 0.4342 | 0.265 | 3 |
LiCr2O4 (mp-770684) | 0.3619 | 0.053 | 3 |
Li2MnAl2O6 (mp-770689) | 0.6615 | 0.081 | 4 |
Li5VO3F2 (mp-766908) | 0.6633 | 0.088 | 4 |
Li2MnOF3 (mp-765978) | 0.5458 | 0.076 | 4 |
Li4Fe5SnO12 (mp-769822) | 0.6489 | 0.197 | 4 |
Li2Co(NiO3)2 (mp-761662) | 0.6259 | 0.073 | 4 |
Tl4O3 (mp-27684) | 0.6817 | 0.000 | 2 |
In6Se7 (mp-567596) | 0.7219 | 0.042 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Zn O |
Final Energy/Atom-7.5843 eV |
Corrected Energy-223.5969 eV
-223.5969 eV = -212.3603 eV (uncorrected energy) - 11.2366 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)