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-2.140 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.011 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. |
Density3.22 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToK2Zn(SO4)2 + ZnSO4 |
Band Gap4.352 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 MauguinP213 [198] |
HallP 2ac 2ab 3 |
Point Group23 |
Crystal Systemcubic |
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> | <1 1 1> | 176.2 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 143.9 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 176.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 203.5 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 143.9 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 203.5 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 143.9 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 176.2 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 101.8 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 176.2 |
C (mp-66) | <1 0 0> | <1 0 0> | 101.8 |
C (mp-66) | <1 1 0> | <1 1 0> | 143.9 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 143.9 |
Ge (mp-32) | <1 1 1> | <1 1 1> | 176.2 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 101.8 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | 143.9 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <1 1 1> | 176.2 |
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 |
---|---|---|---|
Ni2(SO4)3 (mp-779766) | 0.7229 | 0.021 | 3 |
Sn2(SO4)3 (mp-768950) | 0.7389 | 0.000 | 3 |
K2Fe2(SO4)3 (mp-944271) | 0.0904 | 0.162 | 4 |
Rb2Mn2(SO4)3 (mp-19543) | 0.1619 | 0.000 | 4 |
K2Co2(SO4)3 (mp-31523) | 0.0685 | 0.000 | 4 |
Cs2Ca2Be3F12 (mp-562057) | 0.1190 | 0.000 | 4 |
K2Ni2(SO4)3 (mp-19577) | 0.1221 | 0.018 | 4 |
KBaFe2(PO4)3 (mp-743573) | 0.3214 | 0.000 | 5 |
KBaIn2(PO4)3 (mp-695157) | 0.3275 | 0.003 | 5 |
CsBaIn2(PO4)3 (mp-532541) | 0.2263 | 0.005 | 5 |
K2LuZr(PO4)3 (mp-677250) | 0.3203 | 0.000 | 5 |
K2YZr(PO4)3 (mp-532727) | 0.2901 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Zn S O |
Final Energy/Atom-5.6194 eV |
Corrected Energy-466.0833 eV
Uncorrected energy = -427.0713 eV
Composition-based energy adjustment (-0.503 eV/atom x 12.0 atoms) = -6.0360 eV
Composition-based energy adjustment (-0.687 eV/atom x 48.0 atoms) = -32.9760 eV
Corrected energy = -466.0833 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)