Final Magnetic Moment0.300 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 / Atom0.543 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.543 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. |
Density10.44 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNp + Zr |
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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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 1> | <1 0 1> | 307.2 |
CeO2 (mp-20194) | <1 1 0> | <1 1 1> | 209.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 294.3 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 166.1 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 71.2 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 117.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 284.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 147.2 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 161.9 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 178.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 83.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 305.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 250.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 294.3 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 166.1 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 250.2 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 203.9 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 195.5 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 139.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 166.1 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 147.2 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 139.6 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 220.8 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 250.2 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 152.9 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 213.6 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 235.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 118.7 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 229.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 103.0 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 191.3 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 29.4 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 152.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 220.8 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 250.2 |
KCl (mp-23193) | <1 0 0> | <1 1 1> | 313.4 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 71.2 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 132.5 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 147.2 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 139.6 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 117.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 213.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 152.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 307.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 264.9 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 309.1 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 331.4 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 323.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 147.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 161.9 |
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 |
---|---|---|---|
USnPd (mp-20762) | 0.4217 | 0.041 | 3 |
ZrNiP (mp-21204) | 0.3565 | 0.501 | 3 |
USnAu (mp-1071536) | 0.1600 | 0.000 | 3 |
USnPd (mp-1072260) | 0.3815 | 0.041 | 3 |
USnAu (mp-1071670) | 0.2871 | 0.000 | 3 |
Th2Cu (mp-579718) | 0.4089 | 0.591 | 2 |
TiS2 (mp-1072192) | 0.0161 | 0.745 | 2 |
UV2 (mp-1063610) | 0.1305 | 0.481 | 2 |
UHg2 (mp-1754) | 0.4206 | 0.293 | 2 |
CeSe2 (mp-1080330) | 0.0539 | 0.133 | 2 |
Ti (mp-72) | 0.6737 | 0.000 | 1 |
Li (mp-1063005) | 0.4443 | 0.019 | 1 |
Hf (mp-1009460) | 0.6652 | 0.045 | 1 |
Hg (mp-10861) | 0.4616 | 0.003 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zr_sv Np |
Final Energy/Atom-9.4719 eV |
Corrected Energy-28.4156 eV
-28.4156 eV = -28.4156 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)