Final Magnetic Moment0.002 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-2.863 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.072 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. |
Density4.01 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMg2SiO4 + SiO2 + SnO |
Band Gap3.129 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> | 50.2 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 211.3 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 150.6 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 251.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 50.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 251.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 251.1 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 117.0 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 211.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 251.1 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 117.0 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 211.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 251.1 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 234.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 251.1 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 301.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 251.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 211.3 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 105.7 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 251.1 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 251.1 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 179.0 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 150.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 150.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 200.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 301.3 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 105.7 |
MoS2 (mp-1434) | <1 1 0> | <0 1 1> | 117.0 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 251.1 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 105.7 |
CdTe (mp-406) | <1 1 0> | <1 0 1> | 185.9 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 150.6 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 251.1 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 200.9 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 150.6 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 50.2 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 251.1 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 301.3 |
LiTaO3 (mp-3666) | <1 1 0> | <0 0 1> | 251.1 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 251.1 |
TiO2 (mp-2657) | <1 0 0> | <0 1 1> | 234.0 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 50.2 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 200.9 |
C (mp-66) | <1 1 0> | <0 0 1> | 301.3 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 251.1 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 301.3 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 105.7 |
GdScO3 (mp-5690) | <0 1 1> | <0 1 0> | 105.7 |
Mg (mp-153) | <1 1 0> | <0 1 1> | 117.0 |
Mg (mp-153) | <1 1 1> | <0 1 0> | 211.3 |
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) | 0.5774 | 0.112 | 3 |
ZnCrO4 (mp-772296) | 0.6196 | 0.017 | 3 |
CdSiO3 (mp-776023) | 0.4751 | 0.027 | 3 |
NaVO3 (mp-19083) | 0.5997 | 0.000 | 3 |
MnSiO3 (mp-25041) | 0.5560 | 0.016 | 3 |
Na3Fe2(PO4)3 (mp-764157) | 0.4761 | 0.094 | 4 |
Li3MnV4O12 (mp-775229) | 0.4887 | 0.170 | 4 |
Na3Ti2(PO4)3 (mp-761046) | 0.4847 | 0.057 | 4 |
CaSi2SnO6 (mvc-6492) | 0.4051 | 0.075 | 4 |
ZnSi2SnO6 (mvc-6472) | 0.1665 | 0.099 | 4 |
NaLi7Fe8(SiO3)16 (mp-775490) | 0.4093 | 0.011 | 5 |
Li7FeCo3(PO4)6 (mp-780179) | 0.4465 | 0.127 | 5 |
Li6ScFe5(SiO3)12 (mp-767482) | 0.4741 | 0.005 | 5 |
Li4ScFe3(SiO3)8 (mp-767448) | 0.4781 | 0.009 | 5 |
Li8ScFe7(SiO3)16 (mp-775203) | 0.4714 | 0.005 | 5 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.6213 | 0.080 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.5856 | 0.028 | 6 |
Li2Ti2MnCr2(PO4)6 (mp-777244) | 0.6142 | 0.015 | 6 |
Na2LiTi3Al(PO4)6 (mp-769074) | 0.6179 | 0.011 | 6 |
Na2Li4Ti3Al(PO4)6 (mp-769069) | 0.6049 | 0.087 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.7124 | 0.068 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Si Sn_d O |
Final Energy/Atom-7.0542 eV |
Corrected Energy-597.3088 eV
Uncorrected energy = -564.3328 eV
Composition-based energy adjustment (-0.687 eV/atom x 48.0 atoms) = -32.9760 eV
Corrected energy = -597.3088 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)