Final Magnetic Moment0.001 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 / Atom0.011 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.011 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. |
Density9.33 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTm |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 74.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 287.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 74.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 234.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 127.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 329.8 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 205.8 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 287.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 202.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 265.9 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 170.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 198.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 277.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 202.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 138.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 265.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 202.1 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 118.8 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 148.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 202.1 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 198.0 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 255.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 277.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 246.1 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 287.2 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 74.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 351.0 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 329.8 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 205.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 202.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 274.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 277.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 191.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 202.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 198.0 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 277.3 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 170.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 198.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 212.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 138.3 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 329.8 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 255.3 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 255.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 191.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 202.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 158.4 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 287.1 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 212.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 10.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 212.8 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.2212 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.2716 | 0.065 | 4 |
CrFeCoNi (mp-1096923) | 0.3748 | 0.193 | 4 |
Mg3In (mp-697180) | 0.0649 | 0.005 | 2 |
MgAu3 (mp-30408) | 0.1073 | 0.000 | 2 |
HfPd3 (mp-11453) | 0.0494 | 0.000 | 2 |
ZrPd3 (mp-30842) | 0.0769 | 0.000 | 2 |
HfPt3 (mp-11456) | 0.0668 | 0.000 | 2 |
Sm (mp-69) | 0.0075 | 0.000 | 1 |
Mg (mp-973364) | 0.0025 | 0.013 | 1 |
Tl (mp-972373) | 0.0012 | 0.025 | 1 |
Ho (mp-973986) | 0.0035 | 0.005 | 1 |
Gd (mp-19981) | 0.0012 | 0.030 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tm_3 |
Final Energy/Atom-4.4653 eV |
Corrected Energy-17.8610 eV
-17.8610 eV = -17.8610 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)