Final Magnetic Moment0.246 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-0.216 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.381 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. |
Density7.74 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPuP + P |
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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 207.2 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 119.6 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 209.4 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 149.6 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 149.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 29.9 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 242.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 107.8 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 179.5 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 201.3 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 207.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 269.2 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 51.8 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 29.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 188.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 209.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 149.6 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 281.9 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 281.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 27.0 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 239.3 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 207.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 155.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 89.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 51.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 322.2 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 207.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 161.1 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 89.7 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 322.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 80.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 89.7 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 201.3 |
InAs (mp-20305) | <1 0 0> | <1 1 1> | 292.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 188.7 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 242.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 27.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 350.5 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 207.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 107.8 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 201.3 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 299.1 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 188.7 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 207.2 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 269.2 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 350.5 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 310.9 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 155.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 299.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 242.7 |
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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Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pu P |
Final Energy/Atom-7.8428 eV |
Corrected Energy-62.7421 eV
-62.7421 eV = -62.7421 eV (uncorrected energy)
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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)