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-3.561 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.021 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. |
Density4.56 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCeO2 + CaO |
Band Gap2.454 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 MauguinPbam [55] |
Hall-P 2 2ab |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 248.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 351.3 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 248.0 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 106.3 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 287.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 124.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 351.3 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 141.7 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 283.4 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 309.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 103.3 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 106.3 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 175.9 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 318.8 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 117.3 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 310.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 165.3 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 318.8 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 248.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 62.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 106.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 351.3 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 248.0 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 227.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 103.3 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 137.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 227.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 68.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 186.0 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 165.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 309.9 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 106.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 351.3 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 205.5 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 274.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 58.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 103.3 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 70.9 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 58.6 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 177.1 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 106.3 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 289.3 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 205.5 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 268.6 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 206.6 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 177.1 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 177.1 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 227.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 103.3 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 58.6 |
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 |
---|---|---|---|
Cd2SnO4 (mp-5966) | 0.3306 | 0.000 | 3 |
Cd2PbO4 (mp-861269) | 0.2698 | 0.000 | 3 |
Sr2PrO4 (mp-19975) | 0.1847 | 0.057 | 3 |
Sr2CeO4 (mp-15743) | 0.2646 | 0.000 | 3 |
Li6Mn2O5F2 (mp-767468) | 0.6185 | 0.079 | 4 |
Li3Mn(NiO3)2 (mp-868126) | 0.6630 | 0.038 | 4 |
Li4Ti2Mn3O10 (mp-766150) | 0.6666 | 0.042 | 4 |
Li3Co(NiO3)2 (mp-765694) | 0.6694 | 0.056 | 4 |
Li6V2O5F2 (mp-765257) | 0.6375 | 0.110 | 4 |
Cr3N4 (mp-1014365) | 0.5110 | 0.191 | 2 |
Ti3N4 (mp-1080192) | 0.4874 | 0.101 | 2 |
Hf3N4 (mp-776470) | 0.5720 | 0.000 | 2 |
Zr3N4 (mp-277) | 0.5917 | 0.000 | 2 |
Ti9O10 (mp-32813) | 0.6116 | 0.196 | 2 |
Li10Fe3Co2Ni3O16 (mp-779868) | 0.7483 | 0.100 | 5 |
Li10Mn3Cr3(CoO8)2 (mp-780494) | 0.7383 | 0.074 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Ce O |
Final Energy/Atom-7.4073 eV |
Corrected Energy-109.3207 eV
-109.3207 eV = -103.7024 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)
|
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)