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 / Atom0.650 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.650 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. |
Density8.13 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPd + N2 |
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 MauguinP42/mmc [131] |
Hall-P 4c 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
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> | 353.5 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 215.5 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 251.3 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 169.6 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 94.2 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 184.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 163.8 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 112.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 146.6 |
CeO2 (mp-20194) | <1 1 0> | <1 1 1> | 302.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 33.5 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 47.4 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 172.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 181.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 163.8 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 236.9 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 213.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 43.1 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 56.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 77.6 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 56.5 |
BaF2 (mp-1029) | <1 1 1> | <1 0 1> | 207.2 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 151.3 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 131.9 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 134.0 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 117.3 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 184.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 94.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 260.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 1> | 277.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 134.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 165.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 250.0 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 198.3 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 215.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 77.6 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 213.2 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 327.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 33.5 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 172.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 23.7 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 47.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 17.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 86.2 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 94.8 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 301.7 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 215.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 17.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 86.2 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 75.6 |
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 |
---|---|---|---|
CuPtO2 (mp-997098) | 0.5188 | 0.002 | 3 |
AgPdO2 (mp-997039) | 0.4853 | 0.016 | 3 |
CuPdO2 (mp-997012) | 0.4928 | 0.000 | 3 |
CuPdO2 (mp-996971) | 0.4976 | 0.018 | 3 |
CuPtO2 (mp-996954) | 0.4851 | 0.021 | 3 |
Cu2SiNiS4 (mp-1078922) | 0.4136 | 0.285 | 4 |
PbO (mp-677074) | 0.3279 | 0.413 | 2 |
CrO (mp-780820) | 0.5521 | 0.003 | 2 |
FeO (mp-776678) | 0.4871 | 0.087 | 2 |
PdO (mp-1336) | 0.5467 | 0.000 | 2 |
IrN (mp-1007660) | 0.5440 | 0.347 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pd N |
Final Energy/Atom-5.9143 eV |
Corrected Energy-23.6573 eV
-23.6573 eV = -23.6573 eV (uncorrected energy)
|
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)