Final Magnetic Moment0.800 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-3.300 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.083 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. |
Density3.02 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMg2SiO4 + Sc2Si2O7 + SiO2 + Si |
Band Gap0.000 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 MauguinP2 [3] |
HallP 2y |
Point Group2 |
Crystal Systemmonoclinic |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 154.2 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 254.6 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 51.4 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 341.9 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 205.7 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 141.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 244.2 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 141.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 244.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 212.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 212.8 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 169.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 308.5 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 141.8 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 308.5 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 198.4 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 293.1 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 308.5 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 205.7 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 198.4 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 257.1 |
TePb (mp-19717) | <1 1 1> | <0 1 0> | 154.2 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 154.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 341.9 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 0> | 297.7 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 254.6 |
LiNbO3 (mp-3731) | <1 1 1> | <1 0 0> | 254.6 |
MoS2 (mp-1434) | <0 0 1> | <0 1 1> | 70.9 |
MoS2 (mp-1434) | <1 0 0> | <1 1 0> | 198.4 |
Al (mp-134) | <1 0 0> | <0 1 0> | 308.5 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 1> | 141.8 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 1> | 70.9 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 308.5 |
CdTe (mp-406) | <1 0 0> | <0 1 0> | 257.1 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 254.6 |
CdTe (mp-406) | <1 1 1> | <0 1 0> | 154.2 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 154.2 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 195.4 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 146.5 |
SiC (mp-7631) | <0 0 1> | <1 1 0> | 99.2 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 244.2 |
LiTaO3 (mp-3666) | <0 0 1> | <0 1 0> | 308.5 |
LiTaO3 (mp-3666) | <1 0 0> | <1 1 0> | 297.7 |
LiTaO3 (mp-3666) | <1 1 0> | <0 0 1> | 244.2 |
LiTaO3 (mp-3666) | <1 1 1> | <1 0 0> | 254.6 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 254.6 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 257.1 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 97.7 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 51.4 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 195.4 |
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 |
---|---|---|---|
CdSiO3 (mp-776023) | 0.4381 | 0.027 | 3 |
FeSiO3 (mp-510602) | 0.4351 | 0.017 | 3 |
MgSiO3 (mp-1020115) | 0.4349 | 0.031 | 3 |
FeSiO3 (mp-562679) | 0.3573 | 0.017 | 3 |
MnSiO3 (mp-25041) | 0.2888 | 0.016 | 3 |
LiSc(SiO3)2 (mp-6553) | 0.4201 | 0.001 | 4 |
Li3Ti2(PO4)3 (mp-781803) | 0.4220 | 0.062 | 4 |
LiFe(SO4)2 (mp-772366) | 0.4263 | 0.018 | 4 |
Mg7Si8(O11F)2 (mp-559177) | 0.3619 | 0.020 | 4 |
LiCo(SO4)2 (mp-774464) | 0.4150 | 0.080 | 4 |
MoO2 (mvc-6944) | 0.6904 | 0.281 | 2 |
Li7Sc9Fe(SiO3)20 (mp-764979) | 0.2394 | 0.040 | 5 |
Li8Sc5Fe3(SiO3)16 (mp-775186) | 0.4033 | 0.004 | 5 |
Li2MnV(PO4)3 (mp-770055) | 0.4024 | 0.030 | 5 |
Li7Sc9Fe(SiO3)20 (mp-851054) | 0.2431 | 0.060 | 5 |
Li3MnV(PO4)3 (mp-770222) | 0.3711 | 0.051 | 5 |
NaLi3Ti2Fe2(PO4)6 (mp-744690) | 0.5546 | 0.193 | 6 |
NaLi5Ti3Cr3(PO4)9 (mp-744549) | 0.5114 | 0.059 | 6 |
NaLi3Ti2Fe2(PO4)6 (mp-850140) | 0.5459 | 0.114 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.4529 | 0.020 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.5013 | 0.331 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.6344 | 0.068 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Sc_sv Si O |
Final Energy/Atom-7.6768 eV |
Corrected Energy-316.2490 eV
-316.2490 eV = -299.3940 eV (uncorrected energy) - 16.8550 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)