Final Magnetic Moment2.029 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-2.784 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. |
Density7.48 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 161.0 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 217.8 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 307.5 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 219.6 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 270.5 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 91.6 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 54.5 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 142.0 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 217.8 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 43.9 |
CeO2 (mp-20194) | <1 1 1> | <1 1 -1> | 317.2 |
GaAs (mp-2534) | <1 0 0> | <1 1 -1> | 63.4 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 45.8 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 219.6 |
BaF2 (mp-1029) | <1 0 0> | <1 1 -1> | 317.2 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 175.7 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 54.5 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 223.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 128.8 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 87.9 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 217.8 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 54.5 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 272.3 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 96.6 |
KCl (mp-23193) | <1 0 0> | <1 1 -1> | 317.2 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 175.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 32.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 43.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 54.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 45.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 55.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 -1> | 63.4 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 71.0 |
InAs (mp-20305) | <1 0 0> | <1 1 -1> | 317.2 |
ZnSe (mp-1190) | <1 0 0> | <1 1 -1> | 63.4 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 45.8 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 219.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 32.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 43.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 54.5 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 307.5 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 289.8 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 219.6 |
CdS (mp-672) | <1 1 1> | <1 1 -1> | 253.8 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 137.3 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 96.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 225.4 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 354.1 |
Te2W (mp-22693) | <0 1 0> | <1 0 -1> | 274.7 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 289.8 |
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 |
---|---|---|---|
CrBiO3 (mp-774313) | 0.1936 | 0.008 | 3 |
NdTiO3 (mp-3119) | 0.1948 | 0.042 | 3 |
SmNiO3 (mp-25588) | 0.2037 | 0.000 | 3 |
NdCrO3 (mp-601794) | 0.2023 | 0.000 | 3 |
NdMnO3 (mp-565535) | 0.1577 | 0.000 | 3 |
LiLa2RuO6 (mp-6644) | 0.0528 | 0.000 | 4 |
Ca2VIrO6 (mvc-5772) | 0.1061 | 0.088 | 4 |
MnNi(BiO3)2 (mp-567125) | 0.0910 | 0.014 | 4 |
LiLa2OsO6 (mp-12451) | 0.0664 | 0.000 | 4 |
Ca2NiWO6 (mp-19114) | 0.1083 | 0.000 | 4 |
Pb3O4 (mp-636813) | 0.7218 | 0.037 | 2 |
CaLaMgTaO6 (mp-684801) | 0.1745 | 0.000 | 5 |
LiLaNdSbO6 (mp-776091) | 0.1911 | 0.006 | 5 |
CaLaTaFeO6 (mvc-9005) | 0.1932 | 0.000 | 5 |
CaLaMnRuO6 (mp-690556) | 0.1895 | 0.000 | 5 |
CaNdTiMnO6 (mp-705449) | 0.2108 | 0.024 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv O La Ir |
Final Energy/Atom-7.3910 eV |
Corrected Energy-156.2480 eV
-156.2480 eV = -147.8205 eV (uncorrected energy) - 8.4275 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)