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-0.046 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. |
Density11.39 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 26.4 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 71.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 79.2 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 125.2 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 132.0 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 120.5 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 143.0 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 168.7 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 168.7 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 292.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 192.8 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 289.2 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 246.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 26.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 168.7 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 143.0 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 120.5 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 192.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 168.7 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 148.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 48.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 120.5 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 237.6 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 166.9 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 250.2 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 52.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 290.4 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 192.8 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 292.2 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 237.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 250.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 105.6 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 265.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 96.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 214.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 166.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 316.8 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 208.7 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 192.8 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 321.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 343.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 250.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 343.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 178.7 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 216.9 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 289.2 |
Te2W (mp-22693) | <1 1 1> | <1 0 0> | 216.9 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 313.3 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 208.7 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 184.8 |
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 |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.2630 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.1048 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3617 | 0.193 | 4 |
LiTm3 (mp-975649) | 0.0235 | 0.182 | 2 |
Rh3Se (mp-974372) | 0.0227 | 0.331 | 2 |
NdDy3 (mp-974325) | 0.0191 | 0.021 | 2 |
LaTb3 (mp-972257) | 0.0220 | 0.030 | 2 |
PrHo3 (mp-975658) | 0.0250 | 0.021 | 2 |
Pr (mp-1059256) | 0.0616 | 0.029 | 1 |
Be (mp-87) | 0.0677 | 0.000 | 1 |
Ru (mp-33) | 0.0669 | 0.000 | 1 |
Os (mp-49) | 0.0673 | 0.000 | 1 |
Fe (mp-136) | 0.0685 | 0.097 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tc_pv Ru_pv |
Final Energy/Atom-10.1354 eV |
Corrected Energy-81.0831 eV
-81.0831 eV = -81.0831 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)