Final Magnetic Moment0.004 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-0.781 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.031 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. |
Density6.97 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAu2O3 + H2O |
Band Gap1.372 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 MauguinC2/m [12] |
Hall-C 2y |
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] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <1 1 0> | 265.8 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 211.2 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 211.2 |
GaAs (mp-2534) | <1 1 1> | <1 1 -1> | 220.5 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 128.6 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 -1> | 220.5 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 0> | 246.8 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 56.3 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 98.6 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 79.5 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 70.4 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 148.6 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 154.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 121.9 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 170.7 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 267.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 118.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 219.4 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 300.1 |
SiO2 (mp-6930) | <1 0 1> | <1 0 -1> | 185.5 |
SiO2 (mp-6930) | <1 1 0> | <1 0 -1> | 185.5 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 56.3 |
KCl (mp-23193) | <1 1 1> | <1 1 -1> | 220.5 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 112.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 170.7 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 264.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 225.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 170.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 208.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 176.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 -1> | 264.6 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 118.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 121.9 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 208.1 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 112.6 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 53.0 |
InAs (mp-20305) | <1 1 1> | <1 0 -1> | 132.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 267.5 |
ZnSe (mp-1190) | <1 1 1> | <1 1 -1> | 220.5 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 185.5 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 230.6 |
CdS (mp-672) | <1 0 1> | <1 0 -1> | 132.5 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 341.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 184.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 212.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 195.1 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 208.1 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 84.5 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 212.0 |
LiF (mp-1138) | <1 1 1> | <1 0 -1> | 264.9 |
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Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: H Au O |
Final Energy/Atom-4.5327 eV |
Corrected Energy-19.5354 eV
-19.5354 eV = -18.1308 eV (uncorrected energy) - 1.4046 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)