Final Magnetic Moment0.247 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.714 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.118 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. |
Density5.81 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNi3O4 + Ca4Ta2O9 + O2 |
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 MauguinP21/m [11] |
Hall-P 2yb |
Point Group2/m |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 206.2 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 210.9 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 1> | 156.6 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 126.5 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 1> | 260.9 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 276.5 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 174.1 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 87.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 84.4 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 61.5 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 210.9 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 295.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 130.6 |
GaAs (mp-2534) | <1 1 0> | <1 1 1> | 137.5 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 168.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 42.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 126.5 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 184.4 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 208.7 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 153.6 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 84.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 84.4 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 337.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 337.5 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 206.2 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 168.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 210.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 1> | 137.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 126.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 307.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 217.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 61.5 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 1> | 208.7 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 153.6 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 168.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 337.5 |
ZnSe (mp-1190) | <1 1 0> | <1 1 1> | 137.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 130.6 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 217.7 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 368.7 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 295.3 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 184.5 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 276.5 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 126.5 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 245.8 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 168.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 210.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 130.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 184.5 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 266.4 |
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 |
---|---|---|---|
YbTiO3 (mp-754225) | 0.1876 | 0.000 | 3 |
NdFeO3 (mp-601825) | 0.1888 | 0.129 | 3 |
HoAlO3 (mp-4891) | 0.1907 | 0.016 | 3 |
CaNbO3 (mp-4957) | 0.1691 | 0.059 | 3 |
NdCrO3 (mp-601794) | 0.1884 | 0.000 | 3 |
Ca2TaCrO6 (mvc-4382) | 0.1319 | 0.023 | 4 |
Ca2TaFeO6 (mvc-4371) | 0.0789 | 0.195 | 4 |
Ca2TaTiO6 (mvc-4129) | 0.1335 | 0.004 | 4 |
Ca2CrSbO6 (mvc-4105) | 0.1378 | 0.026 | 4 |
Ca2FeSbO6 (mvc-4117) | 0.1391 | 0.204 | 4 |
U2S3 (mp-672690) | 0.7451 | 0.194 | 2 |
Fe3O4 (mp-715275) | 0.7469 | 0.748 | 2 |
Al2O3 (mp-642363) | 0.7106 | 0.280 | 2 |
Cr3C2 (mp-570112) | 0.6860 | 0.030 | 2 |
Mn3O4 (mp-715570) | 0.7407 | 0.053 | 2 |
CaLaMgTaO6 (mp-684801) | 0.2718 | 0.000 | 5 |
Ca5Yb3Ti5Mn3O24 (mp-698722) | 0.2601 | 0.008 | 5 |
CaLaFeMoO6 (mvc-9015) | 0.2864 | 0.202 | 5 |
CaLaCrMoO6 (mvc-9974) | 0.2893 | 0.010 | 5 |
CaLaMnRuO6 (mp-690556) | 0.2883 | 0.080 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Ca_sv Ta_pv Ni_pv O |
Final Energy/Atom-7.2082 eV |
Corrected Energy-156.9191 eV
-156.9191 eV = -144.1636 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction) - 4.3280 eV (MP Advanced 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)