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-3.178 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. |
Density3.00 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.507 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 MauguinCmce [64] |
Hall-C 2bc 2 |
Point Groupmmm |
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] |
---|---|---|---|
InAs (mp-20305) | <1 1 0> | <0 1 0> | 157.6 |
SiC (mp-7631) | <1 1 0> | <0 1 0> | 157.6 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <0 1 0> | 157.6 |
C (mp-66) | <1 0 0> | <1 0 0> | 191.7 |
Ni (mp-23) | <1 1 0> | <0 1 0> | 157.6 |
TiO2 (mp-390) | <1 0 1> | <0 1 0> | 157.6 |
YAlO3 (mp-3792) | <0 1 0> | <0 1 0> | 157.6 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 0> | 191.7 |
YAlO3 (mp-3792) | <1 0 0> | <0 1 0> | 157.6 |
Cu (mp-30) | <1 0 0> | <0 1 0> | 157.6 |
ZnTe (mp-2176) | <1 1 0> | <0 1 0> | 157.6 |
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 |
---|---|---|---|
Co4(P2O7)3 (mp-778880) | 0.7159 | 0.122 | 3 |
Mn6P7O24 (mp-704266) | 0.7198 | 0.003 | 3 |
Ti5(PO5)4 (mp-559530) | 0.7049 | 0.000 | 3 |
V6P7O24 (mp-32423) | 0.6915 | 0.036 | 3 |
Cr6P7O24 (mp-705405) | 0.7170 | 0.021 | 3 |
Na2ZrSi4O11 (mp-6824) | 0.4377 | 0.000 | 4 |
Na11Ti8(PO4)12 (mp-761068) | 0.4639 | 0.065 | 4 |
Na2Mg2(Si2O5)3 (mp-12187) | 0.4882 | 0.004 | 4 |
CaSi2SnO6 (mvc-6492) | 0.5775 | 0.075 | 4 |
Na3Y(Si2O5)3 (mp-14977) | 0.1257 | 0.007 | 4 |
Li7FeCo3(PO4)6 (mp-780179) | 0.6072 | 0.127 | 5 |
Li3Ti3Fe(PO4)6 (mp-743728) | 0.6454 | 0.013 | 5 |
Na3Si3SnO9F (mp-560937) | 0.6370 | 0.000 | 5 |
Na2LiFe(Si2O5)3 (mp-19616) | 0.6033 | 0.077 | 5 |
Na2LiY(Si2O5)3 (mp-14030) | 0.3531 | 0.000 | 5 |
NaLi3Ti2Fe2(PO4)6 (mp-744690) | 0.7021 | 0.193 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.6546 | 0.028 | 6 |
NaLiTiAl(PO4)3 (mp-776520) | 0.6640 | 0.023 | 6 |
Na2LiTi3Al(PO4)6 (mp-769074) | 0.6818 | 0.011 | 6 |
NaLi3Ti2Al2(PO4)6 (mp-776523) | 0.6421 | 0.036 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Dy_3 Si O |
Final Energy/Atom-7.3683 eV |
Corrected Energy-778.0479 eV
Uncorrected energy = -736.8279 eV
Composition-based energy adjustment (-0.687 eV/atom x 60.0 atoms) = -41.2200 eV
Corrected energy = -778.0479 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)