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 / Atom-0.669 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.035 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. |
Density9.20 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToYbH2 |
Band Gap0.779 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 206.2 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 236.4 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 1> | 252.0 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 173.2 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 365.6 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 186.6 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 134.7 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 96.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 87.1 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 106.7 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 211.6 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 333.2 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 160.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 124.4 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 174.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 249.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 177.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 1> | 106.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 186.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 112.0 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 96.2 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 106.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 149.3 |
CeO2 (mp-20194) | <1 1 0> | <1 1 1> | 249.0 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 49.8 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 297.9 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 206.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 261.3 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 236.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 199.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 261.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 327.1 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 199.1 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 186.6 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 161.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 37.3 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 137.5 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 320.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 211.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 186.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 87.1 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 320.1 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 211.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 186.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 173.2 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 327.1 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 192.4 |
TePb (mp-19717) | <1 0 0> | <1 1 0> | 133.3 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 236.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 149.3 |
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) | 0.2309 | 0.102 | 3 |
MnNiGe (mp-21090) | 0.3100 | 0.032 | 3 |
MnNiGe (mp-583202) | 0.3072 | 0.323 | 3 |
CeTlCd (mp-1018668) | 0.2749 | 0.045 | 3 |
TiAlAu (mp-16481) | 0.3100 | 0.000 | 3 |
Rb2Te (mp-383) | 0.1273 | 0.057 | 2 |
CeHg2 (mp-30506) | 0.1687 | 0.000 | 2 |
NdCd2 (mp-1008865) | 0.1619 | 0.000 | 2 |
Mg2Si (mp-1074738) | 0.0997 | 0.152 | 2 |
GdCd2 (mp-20965) | 0.1617 | 0.000 | 2 |
Ti (mp-72) | 0.6244 | 0.000 | 1 |
Hf (mp-1009460) | 0.6344 | 0.045 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Yb_2 H |
Final Energy/Atom-3.3418 eV |
Corrected Energy-20.0505 eV
-20.0505 eV = -20.0505 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)