Final Magnetic Moment7.000 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-0.915 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density9.39 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 308.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 194.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 194.9 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 211.1 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 143.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 113.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 324.8 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 308.6 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 354.2 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 157.4 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 143.4 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 248.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 194.9 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 118.1 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 65.0 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 143.4 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 118.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 65.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 243.6 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 286.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 243.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 314.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 65.0 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 310.4 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 157.4 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 157.4 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 143.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 341.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 211.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 186.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 113.7 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 276.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 354.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 194.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 65.0 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 286.8 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 186.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 113.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 322.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 107.5 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 286.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 16.2 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 179.2 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 250.9 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 256.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 341.1 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 256.7 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 196.8 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 118.1 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 308.6 |
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 |
---|---|---|---|
PrNiSb (mp-1024955) | 0.0146 | 0.000 | 3 |
SrCuBi (mp-30451) | 0.0110 | 0.035 | 3 |
EuZnGe (mp-1018703) | 0.0175 | 0.189 | 3 |
CaZnGe (mp-16263) | 0.0072 | 0.000 | 3 |
SmPPt (mp-10738) | 0.0002 | 0.000 | 3 |
USi2 (mp-980) | 0.0039 | 0.024 | 2 |
DySi2 (mp-993) | 0.0110 | 0.080 | 2 |
PuSi2 (mp-10186) | 0.0283 | 0.000 | 2 |
HoSi2 (mp-1752) | 0.0039 | 0.087 | 2 |
ErSi2 (mp-2145) | 0.0258 | 0.059 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Eu P Au |
Final Energy/Atom-7.2410 eV |
Corrected Energy-43.4458 eV
-43.4458 eV = -43.4458 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)