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-0.163 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. |
Density11.42 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> | 71.6 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 143.2 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 168.8 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 247.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 168.8 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 79.3 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 125.3 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 132.2 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 120.6 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 292.4 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 167.1 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 289.4 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 120.6 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 238.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 192.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 26.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 168.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 290.9 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 143.2 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 120.6 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 192.9 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 292.4 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 238.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 185.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 168.8 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 148.3 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 48.2 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 250.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 250.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 343.8 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 250.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 343.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 96.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 214.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 52.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 167.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 317.4 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 208.8 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 192.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 179.0 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 313.5 |
YVO4 (mp-19133) | <1 1 0> | <1 1 1> | 197.7 |
YVO4 (mp-19133) | <1 1 1> | <1 1 1> | 247.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 79.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 250.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 105.8 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 313.5 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 208.8 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 148.3 |
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 |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.3238 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.1534 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3449 | 0.193 | 4 |
Fe3Mo (mp-985475) | 0.0500 | 0.087 | 2 |
NdSc3 (mp-976356) | 0.0580 | 0.044 | 2 |
CaMg3 (mp-1039383) | 0.0129 | 0.032 | 2 |
Tc3Ir (mp-862770) | 0.0450 | 0.000 | 2 |
Ti3Pb (mp-866184) | 0.0498 | 0.000 | 2 |
K (mp-972981) | 0.2059 | 0.008 | 1 |
Y (mp-1059189) | 0.1863 | 0.003 | 1 |
Er (mp-99) | 0.2133 | 0.010 | 1 |
Ho (mp-144) | 0.2133 | 0.014 | 1 |
Tm (mp-143) | 0.2133 | 0.003 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tc_pv Rh_pv |
Final Energy/Atom-9.7681 eV |
Corrected Energy-78.1451 eV
-78.1451 eV = -78.1451 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)