Final Magnetic Moment0.000 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-3.984 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 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. |
Density5.29 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToDy2O3 + Y2O3 |
Band Gap4.030 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 MauguinI212121 [24] |
HallI 2b 2c |
Point Group222 |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <1 1 0> | 162.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 198.5 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 198.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 198.5 |
Al (mp-134) | <1 1 1> | <1 1 1> | 198.5 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 114.6 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 162.1 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 198.5 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 162.1 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 162.1 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 229.2 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 114.6 |
C (mp-66) | <1 0 0> | <1 0 0> | 114.6 |
C (mp-66) | <1 1 0> | <1 1 0> | 162.1 |
C (mp-66) | <1 1 1> | <1 1 1> | 198.5 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 229.2 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 114.6 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 162.1 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 162.1 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <1 1 1> | 198.5 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 229.2 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 162.1 |
PbSe (mp-2201) | <1 1 1> | <1 1 1> | 198.5 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 229.2 |
CdSe (mp-2691) | <1 1 1> | <1 1 1> | 198.5 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 114.6 |
Au (mp-81) | <1 0 0> | <1 0 0> | 229.2 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 162.1 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 1> | 198.5 |
YAlO3 (mp-3792) | <1 0 0> | <1 1 0> | 162.1 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 114.6 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 162.1 |
TiO2 (mp-390) | <1 0 1> | <1 1 0> | 162.1 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 114.6 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 114.6 |
GaSb (mp-1156) | <1 1 1> | <1 1 1> | 198.5 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 162.1 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 162.1 |
ZnTe (mp-2176) | <1 1 1> | <1 1 1> | 198.5 |
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 |
---|---|---|---|
Y7HoO12 (mp-762307) | 0.0269 | 0.001 | 3 |
Dy3Y5O12 (mp-752458) | 0.0149 | 0.000 | 3 |
Dy11Y5O24 (mp-766279) | 0.0217 | 0.000 | 3 |
Dy29Y3O48 (mp-774100) | 0.0100 | 0.000 | 3 |
DyY3O6 (mp-757197) | 0.0088 | 0.000 | 3 |
CaLa2BiO6 (mvc-15176) | 0.4769 | 0.078 | 4 |
Mg2VWO6 (mvc-5881) | 0.5015 | 0.018 | 4 |
Mg2TiWO6 (mvc-5939) | 0.5031 | 0.128 | 4 |
Mg2CrWO6 (mvc-5960) | 0.5055 | 0.047 | 4 |
InNi2SbO6 (mp-1078367) | 0.4595 | 0.000 | 4 |
Ho2O3 (mp-812) | 0.0125 | 0.000 | 2 |
Er2O3 (mp-679) | 0.0215 | 0.000 | 2 |
Dy2O3 (mp-2345) | 0.0208 | 0.000 | 2 |
Tb2O3 (mp-1056) | 0.0272 | 0.000 | 2 |
Y2O3 (mp-2652) | 0.0156 | 0.000 | 2 |
Li4Fe2TeWO12 (mp-768021) | 0.6395 | 0.083 | 5 |
Li4Cr2TeWO12 (mp-775566) | 0.7342 | 0.081 | 5 |
Li4Mn2TeWO12 (mp-768044) | 0.6934 | 0.054 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Dy_3 Y_sv O |
Final Energy/Atom-9.0253 eV |
Corrected Energy-377.5017 eV
Uncorrected energy = -361.0137 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Corrected energy = -377.5017 eV
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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)