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 / Atom0.290 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.337 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. |
Density2.39 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNaAlSi + Si |
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 MauguinP4mm [99] |
HallP 4 2 |
Point Group4mm |
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> | 124.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 103.5 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 125.6 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 209.3 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 264.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 128.7 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 283.1 |
BaF2 (mp-1029) | <1 1 0> | <1 1 1> | 167.5 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 36.4 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 227.7 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 182.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 144.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 269.1 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 297.2 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 180.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 41.4 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 205.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 103.5 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 145.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 180.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 109.2 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 254.7 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 145.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 351.9 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 145.6 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 251.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 41.4 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 289.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 186.3 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 180.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 82.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 154.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 269.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 331.2 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 289.8 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 205.9 |
InAs (mp-20305) | <1 1 1> | <1 1 0> | 254.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 128.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 82.8 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 180.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 180.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 109.2 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 209.3 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 231.2 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 99.1 |
CdS (mp-672) | <1 1 1> | <1 1 1> | 209.3 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 154.4 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 231.6 |
Te2W (mp-22693) | <1 0 1> | <1 1 1> | 209.3 |
Te2W (mp-22693) | <1 1 1> | <1 0 0> | 231.6 |
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 |
---|---|---|---|
Na2PrO3 (mp-685712) | 0.7471 | 0.194 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Al Si |
Final Energy/Atom-4.1720 eV |
Corrected Energy-25.0323 eV
-25.0323 eV = -25.0323 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)