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-2.563 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.099 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. |
Density4.50 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZn2SiO4 + SiO2 + SnO |
Band Gap3.059 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) | <0 0 1> | <0 0 1> | 51.0 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 255.1 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 188.6 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 117.2 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 117.2 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 211.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 153.1 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 211.1 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 153.1 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 255.1 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 181.6 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 153.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 51.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 306.1 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 211.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 153.1 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 306.1 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 234.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 255.1 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 105.5 |
BN (mp-984) | <0 0 1> | <0 1 1> | 234.4 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 255.1 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 105.5 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 306.1 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 181.6 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 153.1 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 204.1 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 204.1 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 306.1 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 181.6 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 306.1 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 204.1 |
MoS2 (mp-1434) | <1 1 0> | <0 1 1> | 117.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 255.1 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 105.5 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 153.1 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 255.1 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 306.1 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 255.1 |
TiO2 (mp-2657) | <1 0 0> | <0 1 1> | 234.4 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 51.0 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 204.1 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 153.1 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 255.1 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 105.5 |
Mg (mp-153) | <1 1 0> | <0 1 1> | 117.2 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 204.1 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 1 1> | 234.4 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 1 1> | 234.4 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 306.1 |
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 |
---|---|---|---|
Mg17(SiO3)16 (mp-757674) | 0.5877 | 0.091 | 3 |
CdSiO3 (mp-776023) | 0.5258 | 0.027 | 3 |
CdSiO3 (mp-560560) | 0.5392 | 0.000 | 3 |
MnSiO3 (mp-25041) | 0.5871 | 0.016 | 3 |
Mn4(PO4)3 (mp-32010) | 0.6236 | 0.025 | 3 |
Li2V2Si2O9 (mp-767492) | 0.4882 | 0.036 | 4 |
CaSi2SnO6 (mvc-6492) | 0.4589 | 0.075 | 4 |
MgSi2WO6 (mvc-6890) | 0.4806 | 0.330 | 4 |
ZnSi2WO6 (mvc-6892) | 0.4790 | 0.369 | 4 |
MgSi2SnO6 (mvc-6482) | 0.1665 | 0.063 | 4 |
NaLi7Fe8(SiO3)16 (mp-775490) | 0.4544 | 0.009 | 5 |
Li7FeCo3(PO4)6 (mp-780179) | 0.5102 | 0.131 | 5 |
Li6ScFe5(SiO3)12 (mp-767482) | 0.5070 | 0.005 | 5 |
Li4ScFe3(SiO3)8 (mp-767448) | 0.5102 | 0.008 | 5 |
Li8ScFe7(SiO3)16 (mp-775203) | 0.5097 | 0.005 | 5 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.6558 | 0.081 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.6458 | 0.020 | 6 |
Li4MnCr2Fe3(PO4)6 (mp-779026) | 0.6576 | 0.513 | 6 |
Li2Ti2MnCr2(PO4)6 (mp-777244) | 0.6811 | 0.015 | 6 |
Li4TiMn3Cr2(PO4)6 (mp-778261) | 0.6768 | 0.081 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.7376 | 0.002 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn Si Sn_d O |
Final Energy/Atom-6.7221 eV |
Corrected Energy-571.4774 eV
-571.4774 eV = -537.7674 eV (uncorrected energy) - 33.7099 eV (MP Anion 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)