Final Magnetic Moment0.956 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 / Atom0.197 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.197 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. |
Density11.88 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToHg + Ni |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 24.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 74.0 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 123.3 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 68.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 271.3 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 68.4 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 118.4 |
GaAs (mp-2534) | <1 0 0> | <1 1 1> | 325.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 235.0 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 159.5 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 134.3 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 113.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 113.9 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 201.5 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 325.8 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 235.0 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 91.1 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 172.6 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 236.8 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 325.8 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 74.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 172.6 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 68.4 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 268.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 91.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 159.5 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 276.3 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 139.6 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 236.8 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 157.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 123.3 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 118.4 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 182.3 |
InAs (mp-20305) | <1 1 1> | <1 1 0> | 315.8 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 172.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 250.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 320.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 279.2 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 157.9 |
ZnSe (mp-1190) | <1 0 0> | <1 1 1> | 325.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 235.0 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 159.5 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 197.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 369.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 302.2 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 268.6 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 113.9 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 197.3 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 279.2 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 201.5 |
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 |
---|---|---|---|
KMg6Zr (mp-1022584) | 0.1961 | 0.196 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.5712 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.4540 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.5025 | 0.193 | 4 |
MgW3 (mp-978264) | 0.0817 | 0.496 | 2 |
InNi3 (mp-1080093) | 0.0728 | 0.024 | 2 |
Mn3Ir (mp-864735) | 0.0980 | 0.000 | 2 |
Cu3Sn (mp-13138) | 0.0733 | 0.012 | 2 |
ZrNi3 (mp-485) | 0.0668 | 0.000 | 2 |
Hg (mp-975272) | 0.4583 | 0.001 | 1 |
Tl (mp-972351) | 0.4087 | 0.000 | 1 |
Hg (mp-569360) | 0.4389 | 0.001 | 1 |
Eu (mp-1057315) | 0.4841 | 0.000 | 1 |
Pr (mp-1009594) | 0.4796 | 0.032 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ni_pv Hg |
Final Energy/Atom-4.2136 eV |
Corrected Energy-33.7085 eV
-33.7085 eV = -33.7085 eV (uncorrected energy)
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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)