Final Magnetic Moment2.008 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-3.015 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.182 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. |
Density3.34 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTi2O3 + TiSi + Mg2SiO4 + SiO2 |
Band Gap0.226 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 1> | <0 1 0> | 295.0 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 109.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 334.9 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 167.2 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 173.9 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 143.5 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 196.6 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 334.9 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 239.2 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 143.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 143.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 47.8 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 1> | 218.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 287.0 |
CdTe (mp-406) | <1 1 1> | <0 1 0> | 295.0 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 334.9 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 239.2 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 143.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 239.2 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 196.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 239.2 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 167.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 191.4 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 143.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 287.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 218.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 295.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 334.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 287.0 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 167.2 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 287.0 |
Al (mp-134) | <1 0 0> | <0 0 1> | 334.9 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 47.8 |
LiTaO3 (mp-3666) | <1 0 0> | <0 1 1> | 218.7 |
MgO (mp-1265) | <1 1 1> | <0 1 1> | 218.7 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 287.0 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 334.9 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 239.2 |
TiO2 (mp-2657) | <1 1 1> | <1 0 1> | 173.9 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 143.5 |
YAlO3 (mp-3792) | <0 1 0> | <0 1 0> | 196.6 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 47.8 |
YAlO3 (mp-3792) | <1 0 0> | <0 1 0> | 196.6 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 47.8 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 287.0 |
YAlO3 (mp-3792) | <1 1 1> | <0 0 1> | 191.4 |
C (mp-66) | <1 0 0> | <0 0 1> | 191.4 |
C (mp-66) | <1 1 0> | <0 0 1> | 334.9 |
C (mp-66) | <1 1 1> | <0 0 1> | 287.0 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 334.9 |
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 |
---|---|---|---|
MgSiO3 (mp-3470) | 0.2134 | 0.006 | 3 |
CoSiO3 (mp-699575) | 0.2648 | 0.020 | 3 |
MgSiO3 (mp-5834) | 0.2034 | 0.026 | 3 |
MgSiO3 (mp-4321) | 0.3662 | 0.018 | 3 |
MgSiO3 (mp-1020118) | 0.3025 | 0.036 | 3 |
LiCr(SiO3)2 (mp-761561) | 0.1583 | 0.107 | 4 |
MgFe(SiO3)2 (mvc-14507) | 0.2100 | 0.182 | 4 |
MgV(SiO3)2 (mvc-6886) | 0.1261 | 0.119 | 4 |
VZn(SiO3)2 (mvc-6893) | 0.1784 | 0.166 | 4 |
TiZn(SiO3)2 (mvc-6434) | 0.1543 | 0.342 | 4 |
CrO2 (mvc-11581) | 0.6733 | 0.351 | 2 |
VO2 (mp-777469) | 0.6568 | 0.038 | 2 |
VO2 (mvc-6918) | 0.6421 | 0.095 | 2 |
MoO2 (mvc-6944) | 0.5980 | 0.387 | 2 |
NaLi7Fe8(SiO3)16 (mp-775490) | 0.4691 | 0.011 | 5 |
Li2V4CrCuO12 (mp-779968) | 0.4832 | 0.099 | 5 |
Li2MnV4NiO12 (mp-862462) | 0.4641 | 0.064 | 5 |
Li2MnV4FeO12 (mp-776234) | 0.4786 | 0.064 | 5 |
Li2MnV4NiO12 (mp-868654) | 0.4641 | 0.064 | 5 |
NaCa4TaTi4(SiO5)5 (mp-694049) | 0.6344 | 0.002 | 6 |
Ca10Ta3Ti4Al3(SiO5)10 (mp-534838) | 0.6387 | 0.006 | 6 |
CaMg2TiAl2SiO10 (mp-534863) | 0.5998 | 0.026 | 6 |
NaCa4Ti4Nb(SiO5)5 (mp-720204) | 0.6467 | 0.073 | 6 |
Li2Mg2MnFe(PO4)4 (mp-849669) | 0.5641 | 0.008 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.6763 | 0.068 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Ti_pv Si O |
Final Energy/Atom-7.5966 eV |
Corrected Energy-640.7004 eV
Uncorrected energy = -607.7244 eV
Composition-based energy adjustment (-0.687 eV/atom x 48.0 atoms) = -32.9760 eV
Corrected energy = -640.7004 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)