Final Magnetic Moment0.001 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-3.957 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.062 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. |
Density8.98 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToDy2O3 |
Band Gap4.288 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 MauguinP3m1 [164] |
Hall-P 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 105.6 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 196.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 246.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 175.9 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 152.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 173.1 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 222.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 117.3 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 112.4 |
BaF2 (mp-1029) | <1 1 1> | <1 0 1> | 270.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 35.2 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 324.6 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 216.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 152.5 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 194.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 35.2 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 108.2 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 221.5 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 194.8 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 187.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 64.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 164.2 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 346.2 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 270.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 187.7 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 196.4 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 222.8 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 129.8 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 152.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 281.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 157.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 194.8 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 270.7 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 149.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 281.5 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 112.4 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 222.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 175.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 187.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 112.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 316.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 173.1 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 187.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 82.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 46.9 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 172.3 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 129.0 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 151.5 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 259.7 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 259.7 |
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 |
---|---|---|---|
Zr(CuP)2 (mp-8219) | 0.0909 | 0.000 | 3 |
Sm(MgBi)2 (mp-1068021) | 0.1846 | 0.057 | 3 |
Sm(MgSb)2 (mp-1068052) | 0.1571 | 0.027 | 3 |
U(CuAs)2 (mp-1069723) | 0.1622 | 0.114 | 3 |
Li(NiS)2 (mp-755570) | 0.1736 | 0.072 | 3 |
Li6Mn(FeO3)2 (mp-764386) | 0.3840 | 0.040 | 4 |
LiFeCuS2 (mp-755288) | 0.4351 | 0.124 | 4 |
Gd2O3 (mp-20470) | 0.0167 | 0.039 | 2 |
Tb2O3 (mp-13063) | 0.0109 | 0.056 | 2 |
Ho2O3 (mp-13065) | 0.0165 | 0.068 | 2 |
Er2O3 (mp-13066) | 0.0232 | 0.074 | 2 |
Tm2O3 (mp-13067) | 0.0327 | 0.080 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Dy_3 O |
Final Energy/Atom-8.3471 eV |
Corrected Energy-43.8421 eV
-43.8421 eV = -41.7353 eV (uncorrected energy) - 2.1069 eV (MP Anion Correction)
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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)