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-3.310 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. |
Density5.49 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaTiO3 + NaTaO3 |
Band Gap2.444 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 MauguinPc [7] |
HallP 2yc |
Point Groupm |
Crystal Systemmonoclinic |
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.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 52.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 121.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 30.4 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 42.4 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 74.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 151.8 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 0> | 127.1 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 1> | 260.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 151.8 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 223.6 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 84.7 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 211.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 273.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 151.8 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 169.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 91.1 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 263.8 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 296.6 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 84.7 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 208.5 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 339.0 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 84.7 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 149.0 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 169.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 127.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 85.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 211.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 135.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 334.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 -1> | 60.4 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 212.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 151.8 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 169.5 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 339.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 273.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 129.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 91.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 -1> | 215.5 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 149.0 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 296.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 151.8 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 254.2 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 334.0 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 270.7 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 135.3 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 208.5 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 334.0 |
TePb (mp-19717) | <1 0 0> | <0 1 1> | 260.7 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 127.1 |
TePb (mp-19717) | <1 1 1> | <0 1 1> | 156.4 |
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 |
---|---|---|---|
CaGeO3 (mp-8130) | 0.2350 | 0.107 | 3 |
LaGaO3 (mp-5837) | 0.2210 | 0.033 | 3 |
SrSnO3 (mp-2879) | 0.2011 | 0.000 | 3 |
EuMnO3 (mp-25667) | 0.2296 | 0.000 | 3 |
SrZrO3 (mp-4387) | 0.2042 | 0.000 | 3 |
Ca9LaTi10O30 (mp-686651) | 0.1867 | 0.000 | 4 |
CaLa(FeO3)2 (mvc-8960) | 0.1995 | 0.001 | 4 |
CaPr(NiO3)2 (mvc-9646) | 0.2005 | 0.017 | 4 |
CaLaCr2O6 (mvc-9971) | 0.1493 | 0.030 | 4 |
CaLaMn2O6 (mvc-11813) | 0.1765 | 0.105 | 4 |
Pb3O4 (mp-636813) | 0.6931 | 0.038 | 2 |
CaLaTiCrO6 (mvc-16468) | 0.1598 | 0.000 | 5 |
CaLaVCrO6 (mvc-9975) | 0.1715 | 0.009 | 5 |
CaLaCrCoO6 (mvc-9966) | 0.1499 | 0.119 | 5 |
CaLaMnCrO6 (mvc-9910) | 0.1430 | 0.101 | 5 |
CaLaTiCrO6 (mp-39159) | 0.1545 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Ca_sv Ta_pv Ti_pv O |
Final Energy/Atom-8.1647 eV |
Corrected Energy-171.7205 eV
-171.7205 eV = -163.2930 eV (uncorrected energy) - 8.4275 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)