Final Magnetic Moment1.445 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 / Atom-0.340 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density9.82 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinP6/mmm [191] |
Hall-P 6 2 |
Point Group6/mmm |
Crystal Systemhexagonal |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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> | 80.1 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 263.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 152.1 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 263.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 60.1 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 95.1 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 138.1 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 304.3 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 131.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 100.2 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 228.2 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 60.1 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 133.1 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 296.4 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 263.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 276.2 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 266.2 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 260.5 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 285.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 80.1 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 209.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 193.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 228.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 260.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 304.3 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 247.2 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 276.2 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 276.2 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 228.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 65.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 80.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 131.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 160.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 190.2 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 115.7 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 266.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 260.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 100.2 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 60.1 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 98.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 260.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 95.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 133.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 60.1 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 228.2 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 209.2 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 263.5 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 285.2 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 133.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 100.2 |
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 |
---|---|---|---|
CeZn3Cu2 (mp-7247) | 0.0868 | 0.000 | 3 |
LaNi3Rh2 (mp-1018743) | 0.0400 | 0.074 | 3 |
HoCo3Cu2 (mp-1018723) | 0.0651 | 0.037 | 3 |
CeZn3Pd2 (mp-13118) | 0.0091 | 0.000 | 3 |
UGa3Pd2 (mp-20899) | 0.1145 | 0.041 | 3 |
YbCu5 (mp-1607) | 0.0001 | 0.000 | 2 |
CaPt5 (mp-30481) | 0.0065 | 0.000 | 2 |
CeIr5 (mp-30507) | 0.0094 | 0.056 | 2 |
EuAg5 (mp-542568) | 0.0113 | 0.000 | 2 |
GdRh5 (mp-571283) | 0.0056 | 0.064 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Lu_3 Ni_pv |
Final Energy/Atom-5.9103 eV |
Corrected Energy-35.4620 eV
-35.4620 eV = -35.4620 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)