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-3.302 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. |
Density2.72 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.718 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 MauguinAea2 [41] |
HallA 2 2ac |
Point Groupmm2 |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 124.8 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 124.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 249.6 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 124.8 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 249.6 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 124.8 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 249.6 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 124.8 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 124.8 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 249.6 |
Si (mp-149) | <1 1 0> | <0 0 1> | 124.8 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 124.8 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 249.6 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 249.6 |
CsI (mp-614603) | <1 1 0> | <0 0 1> | 249.6 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 124.8 |
Al2O3 (mp-1143) | <1 0 0> | <0 0 1> | 124.8 |
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 |
---|---|---|---|
Si4Ag10O13 (mp-651688) | 0.6236 | 0.053 | 3 |
Si2Ag6O7 (mp-541728) | 0.6256 | 0.046 | 3 |
Ag8Ge3O10 (mp-679950) | 0.6195 | 0.021 | 3 |
EuAl2O4 (mp-1019732) | 0.6331 | 0.000 | 3 |
SrAl2O4 (mp-3094) | 0.6619 | 0.000 | 3 |
Li2CoSi3O8 (mp-764963) | 0.5775 | 0.085 | 4 |
Li2CrSi3O8 (mp-762398) | 0.5937 | 0.060 | 4 |
Na2Cu(Si2O5)2 (mp-18033) | 0.5643 | 0.021 | 4 |
Ca4Al6WO16 (mp-579270) | 0.0800 | 0.025 | 4 |
Li2FeSi3O8 (mp-767963) | 0.6014 | 0.069 | 4 |
Na6Al4Fe(Si4O13)2 (mp-39647) | 0.7289 | 0.010 | 5 |
NaLi2B(PO4)2 (mp-1020646) | 0.7222 | 0.000 | 5 |
KNaLi2(SO4)2 (mp-14484) | 0.6708 | 0.000 | 5 |
RbZn2P2HO8 (mp-24683) | 0.7059 | 0.000 | 5 |
Na6Al4Fe(Si4O13)2 (mp-705484) | 0.7174 | 0.000 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMo: 4.38 eV |
PseudopotentialsVASP PAW: Ca_sv Al Mo_pv O |
Final Energy/Atom-7.2144 eV |
Corrected Energy-838.2283 eV
-838.2283 eV = -779.1577 eV (uncorrected energy) - 44.9466 eV (MP Anion Correction) - 14.1240 eV (MP Advanced Correction)
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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)