Final Magnetic Moment0.003 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 / Atom0.322 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.322 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. |
Density7.43 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi + Hf |
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 MauguinP6m2 [187] |
HallP 6 2 |
Point Group6m2 |
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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 98.6 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 84.0 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 112.0 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 87.0 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 140.0 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 235.2 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 252.0 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 113.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 145.5 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 84.0 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 28.0 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 53.1 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 142.9 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 235.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 242.7 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 160.7 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 273.1 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 68.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 121.4 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 84.0 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 177.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 242.7 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 28.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 22.8 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 28.0 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 140.0 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 48.5 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 258.7 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 68.3 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 160.7 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 291.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 142.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 285.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 318.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 32.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 129.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 161.7 |
InAs (mp-20305) | <1 0 0> | <1 1 1> | 261.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 68.3 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 161.7 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 142.9 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 235.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 242.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 142.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 258.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 189.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 144.1 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 113.2 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 303.6 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 159.3 |
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 |
---|---|---|---|
Mg6SnB (mp-1099300) | 0.4551 | 0.445 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.6644 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.5885 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.6591 | 0.193 | 4 |
NpPa3 (mp-977349) | 0.1182 | 0.262 | 2 |
NaTm (mp-977206) | 0.1260 | 0.293 | 2 |
Ce3Mg (mp-1038876) | 0.0119 | 0.084 | 2 |
Ce5Mg (mp-1039435) | 0.0794 | 0.082 | 2 |
MgTi (mp-1094894) | 0.1071 | 0.225 | 2 |
Xe (mp-972256) | 0.4714 | 0.000 | 1 |
Cr (mp-89) | 0.2208 | 0.420 | 1 |
Tl (mp-972351) | 0.3917 | 0.000 | 1 |
Cd (mp-94) | 0.4497 | 0.000 | 1 |
Ce (mp-20736) | 0.3020 | 0.097 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Hf_pv |
Final Energy/Atom-5.6111 eV |
Corrected Energy-11.2223 eV
-11.2223 eV = -11.2223 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)