Final Magnetic Moment0.001 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-2.236 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. |
Density5.34 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
sign indicates spin ↑ ↓
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] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <1 0 0> | 86.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 30.3 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 41.8 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 301.6 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 167.4 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 264.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 242.7 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 86.9 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 83.7 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 270.0 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 167.4 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 51.7 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 209.2 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 151.7 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 0> | 125.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 53.0 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 67.5 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 301.6 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 1> | 258.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 151.7 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 173.7 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 83.7 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 206.7 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 209.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 130.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 91.0 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 130.3 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 91.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 130.3 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 91.0 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 53.0 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 206.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 273.1 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 206.7 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 334.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 273.1 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 242.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 30.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 91.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 51.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 91.0 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 135.0 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 155.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 60.3 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 167.4 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 334.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 130.3 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 91.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 217.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 273.1 |
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 |
---|---|---|---|
NdTiO3 (mp-3119) | 0.1043 | 0.042 | 3 |
GdGaO3 (mp-18656) | 0.0877 | 0.049 | 3 |
TmAlO3 (mp-756281) | 0.0798 | 0.019 | 3 |
NdFeO3 (mp-601825) | 0.0910 | 0.000 | 3 |
NdFeO3 (mp-24990) | 0.0863 | 0.000 | 3 |
Ca2CrIrO6 (mvc-5785) | 0.0904 | 0.000 | 4 |
Ca2FeIrO6 (mvc-5784) | 0.0649 | 0.000 | 4 |
La2ZnIrO6 (mp-6152) | 0.1149 | 0.031 | 4 |
Ca2CoIrO6 (mvc-5820) | 0.0808 | 0.000 | 4 |
La2ZnRhO6 (mp-10321) | 0.1121 | 0.000 | 4 |
Pb3O4 (mp-636813) | 0.7343 | 0.037 | 2 |
U2S3 (mp-672690) | 0.7211 | 0.178 | 2 |
Al2O3 (mp-642363) | 0.6838 | 0.279 | 2 |
Cr3C2 (mp-570112) | 0.6922 | 0.030 | 2 |
CaLaMgTaO6 (mp-684801) | 0.2487 | 0.000 | 5 |
LiLaNdSbO6 (mp-776091) | 0.2276 | 0.006 | 5 |
CaLaCrMoO6 (mvc-9974) | 0.2410 | 0.015 | 5 |
CaLaCrSnO6 (mvc-9999) | 0.2527 | 0.034 | 5 |
CaLaMnRuO6 (mp-690556) | 0.2354 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Ru_pv O |
Final Energy/Atom-7.0354 eV |
Corrected Energy-149.1364 eV
-149.1364 eV = -140.7089 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)