Final Magnetic Moment2.798 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom0.388 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.388 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. |
Density11.13 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToU + Lu |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 1> | 280.4 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 280.4 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 114.4 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 114.4 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 132.1 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 280.4 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 287.9 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 114.4 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 152.5 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 267.0 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 264.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 152.5 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 164.5 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 305.1 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 190.7 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 280.4 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 287.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 132.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 280.4 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 164.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 280.4 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 198.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 267.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 205.6 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 267.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 267.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 287.9 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 152.5 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 280.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 114.4 |
KCl (mp-23193) | <1 1 0> | <1 1 1> | 233.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 190.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 267.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 305.1 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 280.4 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 114.4 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 280.4 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 164.5 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 343.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 164.5 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 114.4 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 343.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 267.0 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 267.0 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 287.9 |
BN (mp-984) | <0 0 1> | <1 1 1> | 311.2 |
BN (mp-984) | <1 0 0> | <1 0 1> | 336.5 |
BN (mp-984) | <1 0 1> | <1 0 0> | 305.1 |
BN (mp-984) | <1 1 0> | <1 1 1> | 233.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 164.5 |
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) | 0.2473 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.1345 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3675 | 0.193 | 4 |
CuAg3 (mp-984351) | 0.0192 | 0.086 | 2 |
YbPm3 (mp-981563) | 0.0220 | 0.081 | 2 |
YbSm3 (mp-981364) | 0.0187 | 0.085 | 2 |
RuAu3 (mp-974365) | 0.0100 | 0.421 | 2 |
Ac3Sm (mp-985547) | 0.0157 | 0.053 | 2 |
Xe (mp-570510) | 0.0627 | 0.000 | 1 |
Tb (mp-1059813) | 0.0626 | 0.019 | 1 |
Lu (mp-1059288) | 0.0626 | 0.000 | 1 |
Gd (mp-910209) | 0.0629 | 0.000 | 1 |
Er (mp-1057464) | 0.0624 | 0.010 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Lu_3 U |
Final Energy/Atom-5.8261 eV |
Corrected Energy-46.6085 eV
-46.6085 eV = -46.6085 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)