Final Magnetic Moment0.007 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 / Atom-0.149 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. |
Density7.95 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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SubclassificationES†
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Crossing TypeLine
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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> | <1 0 1> | 283.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 162.1 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 63.8 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 220.1 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 85.1 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 251.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 345.9 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 345.9 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 162.1 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 319.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 170.1 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 217.6 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 85.1 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 157.2 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 148.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 208.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 221.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 319.0 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 110.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 69.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 170.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 85.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 184.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 208.4 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 148.9 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 85.1 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 63.8 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 340.3 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 170.1 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 170.1 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 191.4 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 191.4 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 276.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 208.4 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 73.7 |
BN (mp-984) | <0 0 1> | <1 0 1> | 94.3 |
BN (mp-984) | <1 0 0> | <1 0 1> | 157.2 |
BN (mp-984) | <1 0 1> | <1 1 0> | 147.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 148.9 |
MoS2 (mp-1434) | <1 1 1> | <1 0 0> | 233.9 |
Al (mp-134) | <1 0 0> | <1 0 0> | 85.1 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 85.1 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 170.1 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 42.5 |
LiGaO2 (mp-5854) | <1 0 1> | <1 1 0> | 221.0 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 147.3 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 0> | 276.5 |
CdTe (mp-406) | <1 0 0> | <1 0 1> | 314.4 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 301.1 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 370.5 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
UAl3Ni2 (mp-2903) | 0.0884 | 0.105 | 3 |
CeGa3Pd2 (mp-3494) | 0.0319 | 0.000 | 3 |
UAl3Pd2 (mp-4561) | 0.0576 | 0.080 | 3 |
UGa3Pd2 (mp-20899) | 0.0615 | 0.041 | 3 |
LaGa3Pd2 (mp-21201) | 0.0473 | 0.000 | 3 |
CeZn5 (mp-394) | 0.0030 | 0.011 | 2 |
SmZn5 (mp-567406) | 0.0094 | 0.003 | 2 |
NdNi5 (mp-991142) | 0.0104 | 0.000 | 2 |
PrNi5 (mp-2370) | 0.0114 | 0.000 | 2 |
YZn5 (mp-30885) | 0.0000 | 0.010 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: La Cu_pv |
Final Energy/Atom-4.3878 eV |
Corrected Energy-26.3268 eV
-26.3268 eV = -26.3268 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)