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 / Atom0.008 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.008 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. |
Density8.94 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCu |
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> | 73.3 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 208.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 135.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 73.3 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 48.3 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 128.3 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 108.8 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 166.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 50.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 152.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 171.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 174.7 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 148.1 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 224.5 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 67.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 160.3 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 96.2 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 85.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 107.1 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 48.3 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 213.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 85.5 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 106.9 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 148.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 22.5 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 157.8 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 160.3 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 117.6 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 67.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 157.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 1> | 251.6 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 277.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 217.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 108.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 1> | 232.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 169.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 112.7 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 224.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 67.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 197.3 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 276.2 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 174.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 77.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 203.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 107.1 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 85.5 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 74.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 90.2 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 92.6 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 84.6 |
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) | 0.2623 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.2160 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.4086 | 0.193 | 4 |
Pr3I (mp-975592) | 0.0032 | 0.335 | 2 |
Li2Mg (mp-976885) | 0.0015 | 0.010 | 2 |
Nd3I (mp-976581) | 0.0048 | 0.347 | 2 |
SnPb (mp-972692) | 0.0024 | 0.046 | 2 |
MgAg3 (mp-864934) | 0.0030 | 0.000 | 2 |
Pb (mp-20745) | 0.0068 | 0.014 | 1 |
Ar (mp-568145) | 0.0042 | 0.000 | 1 |
Ni (mp-10257) | 0.0056 | 0.026 | 1 |
Ag (mp-10597) | 0.0095 | 0.008 | 1 |
Ba (mp-56) | 0.0017 | 0.016 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cu_pv |
Final Energy/Atom-4.0915 eV |
Corrected Energy-8.1830 eV
Uncorrected energy = -8.1830 eV
Corrected energy = -8.1830 eV
|
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)