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-3.186 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. |
Density3.13 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.564 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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
TePb (mp-19717) | <1 0 0> | <1 0 0> | 219.8 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 190.4 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 155.5 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 219.8 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 109.9 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 155.5 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 109.9 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <1 1 1> | 190.4 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 219.8 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 155.5 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 109.9 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 190.4 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 219.8 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 109.9 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 190.4 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 155.5 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 219.8 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 109.9 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 109.9 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | 155.5 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <1 1 1> | 190.4 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 155.5 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 109.9 |
TiO2 (mp-390) | <1 0 1> | <1 1 0> | 155.5 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 109.9 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 219.8 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 109.9 |
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 |
---|---|---|---|
In2(SO4)3 (mp-9209) | 0.6978 | 0.003 | 3 |
Ni2(SO4)3 (mp-779766) | 0.6773 | 0.021 | 3 |
Sn2(SO4)3 (mp-768950) | 0.7008 | 0.000 | 3 |
Sb2(SO4)3 (mp-768486) | 0.7047 | 0.008 | 3 |
In2(SO4)3 (mp-541450) | 0.6904 | 0.000 | 3 |
K2Fe2(SO4)3 (mp-944271) | 0.2711 | 0.162 | 4 |
K2Co2(SO4)3 (mp-31523) | 0.2772 | 0.000 | 4 |
Cs2Ca2Be3F12 (mp-562057) | 0.2768 | 0.000 | 4 |
K2Mn2(SO4)3 (mp-19525) | 0.2244 | 0.488 | 4 |
K2Mn2Be3F12 (mp-622186) | 0.2865 | 0.148 | 4 |
K2PrZr(PO4)3 (mp-556867) | 0.4181 | 0.009 | 5 |
KBaFe2(PO4)3 (mp-743573) | 0.3435 | 0.000 | 5 |
KBaIn2(PO4)3 (mp-695157) | 0.3461 | 0.003 | 5 |
CsBaIn2(PO4)3 (mp-532541) | 0.3011 | 0.005 | 5 |
K2LuZr(PO4)3 (mp-677250) | 0.3337 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Y_sv Zr_sv P O |
Final Energy/Atom-7.6293 eV |
Corrected Energy-612.8055 eV
Uncorrected energy = -579.8295 eV
Composition-based energy adjustment (-0.687 eV/atom x 48.0 atoms) = -32.9760 eV
Corrected energy = -612.8055 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)