Final Magnetic Moment0.021 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-0.274 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. |
Density9.30 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 MauguinP6/mmm [191] |
Hall-P 6 2 |
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) | <0 0 1> | <1 1 0> | 259.9 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 296.5 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 1> | 296.5 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 134.8 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 107.8 |
GaAs (mp-2534) | <1 1 0> | <1 1 1> | 143.3 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 250.7 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 150.1 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 105.9 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 316.8 |
KCl (mp-23193) | <1 1 1> | <1 0 1> | 215.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 214.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 166.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 166.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 250.1 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 215.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 190.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 63.5 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 288.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 216.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 259.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 84.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 63.5 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 179.1 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 316.8 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 286.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 84.7 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 288.8 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 190.6 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 215.6 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 259.9 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 250.1 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 133.4 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 143.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 242.6 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 215.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 148.2 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 288.8 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 179.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 316.8 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 275.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 63.5 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 150.1 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 322.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 21.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 83.4 |
SiO2 (mp-6930) | <1 1 0> | <1 1 1> | 143.3 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 202.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 188.7 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 259.9 |
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 |
---|---|---|---|
LiAlPt (mp-1025063) | 0.3430 | 0.102 | 3 |
MnNiGe (mp-21090) | 0.4243 | 0.032 | 3 |
YbHgPb (mp-571493) | 0.3647 | 0.080 | 3 |
MnNiGe (mp-583202) | 0.4215 | 0.323 | 3 |
CeTlCd (mp-1018668) | 0.1636 | 0.045 | 3 |
TbCd2 (mp-1063176) | 0.1014 | 0.000 | 2 |
NdCd2 (mp-1097979) | 0.1129 | 0.000 | 2 |
NdCd2 (mp-1008865) | 0.1169 | 0.000 | 2 |
SmCd2 (mp-1062554) | 0.1156 | 0.000 | 2 |
LaHg2 (mp-1062935) | 0.0689 | 0.001 | 2 |
Ti (mp-72) | 0.7405 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Lu_3 Cd |
Final Energy/Atom-2.3855 eV |
Corrected Energy-7.1564 eV
-7.1564 eV = -7.1564 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)