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-3.743 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density8.01 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.300 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 175.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 234.3 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 81.2 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 200.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 263.6 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 162.5 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 243.7 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 29.3 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 292.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 83.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 175.7 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 146.5 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 162.5 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 250.4 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 121.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 121.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 87.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 205.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 306.3 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 50.1 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 146.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 146.5 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 0> | 121.8 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 1> | 250.4 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 291.5 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 162.5 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 324.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 263.6 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 51.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 29.3 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 40.6 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 203.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 263.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 243.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 87.9 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 50.1 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 292.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 234.3 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 255.3 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 292.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 263.6 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 162.5 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 263.6 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 121.8 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 100.1 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 162.5 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 162.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 174.9 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 203.1 |
LiF (mp-1138) | <1 1 0> | <1 1 1> | 326.2 |
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 |
---|---|---|---|
YAlO3 (mp-3792) | 0.0321 | 0.019 | 3 |
DyAlO3 (mp-756630) | 0.0404 | 0.013 | 3 |
YbMnO3 (mp-25036) | 0.0641 | 0.040 | 3 |
HoAlO3 (mp-4891) | 0.0618 | 0.016 | 3 |
NdCrO3 (mp-601794) | 0.0245 | 0.000 | 3 |
La2MgIrO6 (mp-6732) | 0.1047 | 0.000 | 4 |
Ca2TiIrO6 (mvc-5618) | 0.0703 | 0.019 | 4 |
Ca2TaTiO6 (mvc-4129) | 0.0973 | 0.004 | 4 |
Ca2FeSbO6 (mvc-16544) | 0.1012 | 0.000 | 4 |
La2MgRhO6 (mp-10320) | 0.1020 | 0.000 | 4 |
Pb3O4 (mp-636813) | 0.7490 | 0.038 | 2 |
U2S3 (mp-672690) | 0.7421 | 0.194 | 2 |
Al2O3 (mp-642363) | 0.7288 | 0.280 | 2 |
Cr3C2 (mp-570112) | 0.7337 | 0.030 | 2 |
Ca5Yb3Ti5Mn3O24 (mp-698722) | 0.1980 | 0.008 | 5 |
CaLaFeMoO6 (mvc-9015) | 0.2058 | 0.202 | 5 |
CaLaCrMoO6 (mvc-9974) | 0.2035 | 0.010 | 5 |
CaLaCrWO6 (mvc-9998) | 0.2259 | 0.056 | 5 |
CaLaCrSnO6 (mvc-9999) | 0.2161 | 0.036 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Yb_2 Ti_pv O |
Final Energy/Atom-8.1770 eV |
Corrected Energy-171.7844 eV
Uncorrected energy = -163.5404 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Corrected energy = -171.7844 eV
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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)