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 OrderingNon-magnetic |
Formation Energy / Atom0.981 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.981 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. |
Density18.74 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToOs + Hg |
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 |
sign indicates spin ↑ ↓
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) | <1 0 0> | <1 0 1> | 140.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 115.9 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 47.9 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 55.3 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 181.2 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 224.6 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 109.3 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 167.6 |
CeO2 (mp-20194) | <1 0 0> | <1 1 1> | 125.1 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 262.7 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 50.7 |
GaAs (mp-2534) | <1 0 0> | <1 1 1> | 125.1 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 138.3 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 181.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 195.7 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 215.5 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 65.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 195.7 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 207.4 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 124.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 65.2 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 140.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 21.7 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 167.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 36.2 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 318.8 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 108.7 |
KCl (mp-23193) | <1 0 0> | <1 1 1> | 200.2 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 202.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 171.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 331.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 195.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 65.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 125.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 138.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 55.3 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 290.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 29.0 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 215.5 |
ZnSe (mp-1190) | <1 0 0> | <1 1 1> | 125.1 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 138.3 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 181.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 83.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 115.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 137.7 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 140.5 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 96.8 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 296.6 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 207.4 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 83.0 |
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) | 0.3970 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.4178 | 0.057 | 4 |
NdHf (mp-975591) | 0.0061 | 0.285 | 2 |
LiIr (mp-279) | 0.0284 | 0.000 | 2 |
CdAu3 (mp-865144) | 0.0246 | 0.000 | 2 |
ScNb (mp-973229) | 0.0130 | 0.193 | 2 |
AsAu3 (mp-984353) | 0.0499 | 0.154 | 2 |
LiCa6Ge (mp-12609) | 0.2772 | 0.184 | 3 |
ZnCu2Ni (mp-30593) | 0.4210 | 0.002 | 3 |
Cr22Ni50Mo3 (mp-767825) | 0.3947 | 0.000 | 3 |
GaCo2Ni (mp-1018060) | 0.2448 | 0.080 | 3 |
CrCoPt2 (mp-570863) | 0.2597 | 0.035 | 3 |
Yb (mp-141) | 0.0186 | 0.005 | 1 |
Pb (mp-20745) | 0.0422 | 0.015 | 1 |
Mg (mp-153) | 0.0242 | 0.000 | 1 |
Sr (mp-139) | 0.0485 | 0.001 | 1 |
Ca (mp-132) | 0.0219 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points164 |
U Values-- |
PseudopotentialsVASP PAW: Hg Os_pv |
Final Energy/Atom-4.7799 eV |
Corrected Energy-9.5598 eV
-9.5598 eV = -9.5598 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)