Final Magnetic Moment0.000 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-3.109 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.169 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. |
Density2.08 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSiO2 |
Band Gap4.482 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 MauguinI4122 [98] |
HallI 4bw 2bw |
Point Group422 |
Crystal Systemtetragonal |
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) | <0 0 1> | <0 0 1> | 338.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 202.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 304.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 270.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 33.8 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 186.6 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 169.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 270.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 136.2 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 169.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 304.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 304.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 33.8 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 186.6 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 169.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 33.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 169.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 169.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 236.6 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 270.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 33.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 236.6 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 270.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 236.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 304.2 |
Al (mp-134) | <1 1 0> | <0 0 1> | 169.0 |
Al (mp-134) | <1 1 1> | <0 0 1> | 169.0 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 236.6 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 304.2 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 169.0 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 169.0 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 304.2 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 135.2 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 1> | 136.2 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 169.0 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 67.6 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 202.8 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 304.2 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 304.2 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 169.0 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 270.4 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 0> | 186.6 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 169.0 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 270.4 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 304.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 338.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 202.8 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 264.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 169.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 135.2 |
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Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Si O |
Final Energy/Atom-7.7470 eV |
Corrected Energy-197.1655 eV
-197.1655 eV = -185.9289 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)