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-2.810 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.268 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. |
Density3.21 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaSiO3 + Fe2SiO4 + SiO2 |
Band Gap3.099 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 MauguinPbca [61] |
Hall-P 2ac 2ab |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 215.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 187.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 53.8 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 117.3 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 269.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 53.8 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 208.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 53.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 269.1 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 208.5 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 117.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 53.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 269.1 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 234.7 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 322.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 161.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 215.3 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 215.3 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 269.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 269.1 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 215.3 |
BN (mp-984) | <0 0 1> | <0 1 1> | 234.7 |
BN (mp-984) | <1 0 1> | <0 0 1> | 161.4 |
MoS2 (mp-1434) | <1 1 0> | <0 1 1> | 117.3 |
Al (mp-134) | <1 1 0> | <0 0 1> | 269.1 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 322.9 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 215.3 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 104.3 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 269.1 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 161.4 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 161.4 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 269.1 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 104.3 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 161.4 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 269.1 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 215.3 |
TiO2 (mp-2657) | <1 0 0> | <0 1 1> | 234.7 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 208.5 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 161.4 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 53.8 |
GdScO3 (mp-5690) | <1 1 1> | <0 0 1> | 215.3 |
Mg (mp-153) | <1 1 0> | <0 1 1> | 117.3 |
Mg (mp-153) | <1 1 1> | <0 1 0> | 208.5 |
GaP (mp-2490) | <1 0 0> | <0 1 0> | 208.5 |
GaP (mp-2490) | <1 1 0> | <0 1 0> | 208.5 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 1 1> | 234.7 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 1 1> | 234.7 |
LaF3 (mp-905) | <1 0 1> | <0 0 1> | 215.3 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 161.4 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 53.8 |
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 |
---|---|---|---|
FeSiO3 (mp-630331) | 0.4585 | 0.038 | 3 |
ZnSiO3 (mp-641917) | 0.3858 | 0.057 | 3 |
ZnSiO3 (mp-619034) | 0.3413 | 0.054 | 3 |
MnSiO3 (mp-19528) | 0.4688 | 0.007 | 3 |
MnSiO3 (mp-25041) | 0.4028 | 0.016 | 3 |
CaCu(SiO3)2 (mvc-6469) | 0.1837 | 0.088 | 4 |
CaCo(SiO3)2 (mvc-6901) | 0.1143 | 0.161 | 4 |
CaMn(SiO3)2 (mvc-6888) | 0.1329 | 0.043 | 4 |
CaCr(SiO3)2 (mvc-6906) | 0.3806 | 0.059 | 4 |
CaSi2NiO6 (mvc-6922) | 0.1862 | 0.124 | 4 |
NaLi7Fe8(SiO3)16 (mp-775490) | 0.4346 | 0.011 | 5 |
Li8Sc5Fe3(SiO3)16 (mp-775186) | 0.4256 | 0.004 | 5 |
Li5Sc2Fe3(SiO3)10 (mp-775172) | 0.4462 | 0.005 | 5 |
Li2ScFe(SiO3)4 (mp-772338) | 0.4533 | 0.007 | 5 |
Li4ScFe3(SiO3)8 (mp-767448) | 0.4553 | 0.009 | 5 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.6073 | 0.080 | 6 |
Li4MnCr2Fe3(PO4)6 (mp-779026) | 0.6301 | 1.367 | 6 |
Li4Mn2VNi3(PO4)6 (mp-770417) | 0.5900 | 0.075 | 6 |
Li4TiMn3Cr2(PO4)6 (mp-778261) | 0.6038 | 0.081 | 6 |
Li4TiMn2Ni3(PO4)6 (mp-776756) | 0.6183 | 0.069 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.6553 | 0.068 | 7 |
KNa2LiTi2Fe2(SiO3)8 (mp-542926) | 0.7087 | 0.071 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Ca_sv Fe_pv Si O |
Final Energy/Atom-7.2155 eV |
Corrected Energy-628.2614 eV
Uncorrected energy = -577.2374 eV
Composition-based energy adjustment (-0.687 eV/atom x 48.0 atoms) = -32.9760 eV
Composition-based energy adjustment (-2.256 eV/atom x 8.0 atoms) = -18.0480 eV
Corrected energy = -628.2614 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)