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-3.092 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. |
Density3.58 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.706 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 MauguinP63/mcm [193] |
Hall-P 6c 2 |
Point Group6/mmm |
Crystal Systemhexagonal |
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] |
---|---|---|---|
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 144.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 85.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 171.8 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 257.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 85.9 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 257.7 |
Al (mp-134) | <1 1 1> | <0 0 1> | 85.9 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 257.7 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 257.7 |
C (mp-66) | <1 1 0> | <1 0 0> | 144.4 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 171.8 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 257.7 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 257.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 168.0 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 85.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 85.9 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 257.7 |
C (mp-48) | <0 0 1> | <0 0 1> | 257.7 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 85.9 |
CaCO3 (mp-3953) | <1 0 0> | <1 0 1> | 168.0 |
C (mp-66) | <1 0 0> | <0 0 1> | 257.7 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 257.7 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 171.8 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 85.9 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 257.7 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 257.7 |
Ge (mp-32) | <1 1 0> | <1 0 0> | 144.4 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 257.7 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 257.7 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 257.7 |
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 |
---|---|---|---|
K3GdSi2O7 (mp-680437) | 0.0758 | 0.000 | 4 |
K3TbSi2O7 (mp-16594) | 0.0280 | 0.000 | 4 |
K3HoSi2O7 (mp-16596) | 0.0220 | 0.000 | 4 |
K3ErSi2O7 (mp-16597) | 0.0424 | 0.000 | 4 |
K3TmSi2O7 (mp-16598) | 0.0690 | 0.000 | 4 |
MgZr3Tl10(MoO4)12 (mp-743697) | 0.7336 | 0.000 | 5 |
K5HfIn(MoO4)6 (mp-743680) | 0.6806 | 0.000 | 5 |
K10Zr3Cd(MoO4)12 (mp-699558) | 0.7042 | 0.002 | 5 |
Rb5ErHf(MoO4)6 (mp-566429) | 0.7333 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Dy_3 Si O |
Final Energy/Atom-6.8234 eV |
Corrected Energy-561.0798 eV
Uncorrected energy = -532.2258 eV
Composition-based energy adjustment (-0.687 eV/atom x 42.0 atoms) = -28.8540 eV
Corrected energy = -561.0798 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)