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-0.298 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.255 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. |
Density4.86 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAuClO + ClO2 + Au2O3 |
Band Gap0.932 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> | <0 0 1> | 275.5 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 157.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 229.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 229.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 287.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 168.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 137.7 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 336.7 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 164.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 122.4 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 275.5 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 214.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 260.2 |
BaF2 (mp-1029) | <1 1 1> | <0 1 0> | 210.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 199.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 153.0 |
GaN (mp-804) | <1 1 0> | <1 1 -1> | 200.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 153.0 |
SiO2 (mp-6930) | <1 0 0> | <1 1 -1> | 200.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 306.1 |
SiO2 (mp-6930) | <1 1 0> | <1 1 -1> | 200.6 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 205.7 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 263.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 321.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 122.4 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 290.8 |
KCl (mp-23193) | <1 1 1> | <0 1 0> | 210.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 210.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 260.2 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 287.9 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 185.4 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 206.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 336.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 267.1 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 275.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 260.2 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 164.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 229.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 306.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 260.2 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 336.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 205.7 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 229.6 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 153.0 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 273.9 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 260.2 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 260.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 183.7 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 123.4 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 306.1 |
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Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Au Cl O |
Final Energy/Atom-3.8314 eV |
Corrected Energy-31.2349 eV
-31.2349 eV = -30.6510 eV (uncorrected energy) - 0.5839 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)