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 OrderingAFM |
Formation Energy / Atom-2.959 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.632 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. |
Density3.20 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMg2SiO4 + SiO2 + MgCr2O4 + Si |
Band Gap2.225 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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 50.1 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 150.3 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 1> | 120.9 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 250.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 94.4 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 212.8 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 200.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 50.1 |
GaN (mp-804) | <1 0 1> | <1 1 -1> | 207.6 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 150.3 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 250.4 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 300.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 150.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 212.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 212.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 272.5 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 200.4 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 200.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 300.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 283.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 283.3 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 283.3 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 200.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 283.3 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 200.4 |
TePb (mp-19717) | <1 1 1> | <1 0 0> | 150.3 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 100.2 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 283.7 |
BN (mp-984) | <0 0 1> | <1 0 -1> | 272.5 |
BN (mp-984) | <1 0 0> | <1 1 0> | 283.7 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 200.4 |
Al (mp-134) | <1 1 0> | <0 1 0> | 301.3 |
Al (mp-134) | <1 1 1> | <0 0 1> | 283.3 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 250.4 |
LiGaO2 (mp-5854) | <1 0 1> | <1 1 0> | 212.8 |
CdTe (mp-406) | <1 0 0> | <1 0 -1> | 90.8 |
CdTe (mp-406) | <1 1 1> | <1 0 0> | 150.3 |
SiC (mp-7631) | <1 0 1> | <1 0 1> | 241.7 |
TiO2 (mp-2657) | <1 0 0> | <1 1 -1> | 207.6 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 -1> | 272.5 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 -1> | 272.5 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 50.1 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 150.3 |
Mg (mp-153) | <1 1 1> | <0 1 0> | 150.6 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 250.4 |
TbScO3 (mp-31119) | <0 1 0> | <1 1 0> | 212.8 |
TbScO3 (mp-31119) | <0 1 1> | <1 1 0> | 212.8 |
InSb (mp-20012) | <1 0 0> | <1 0 -1> | 90.8 |
InSb (mp-20012) | <1 1 1> | <1 0 0> | 150.3 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 300.5 |
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 |
---|---|---|---|
ZnSiO3 (mp-619034) | 0.4712 | 0.054 | 3 |
ZnSiO3 (mp-562182) | 0.2685 | 0.049 | 3 |
FeSiO3 (mp-510602) | 0.3696 | 0.017 | 3 |
FeSiO3 (mp-562679) | 0.4217 | 0.017 | 3 |
MnSiO3 (mp-25041) | 0.5518 | 0.016 | 3 |
ZnCo(SiO3)2 (mvc-5137) | 0.2338 | 0.028 | 4 |
ZnCr(SiO3)2 (mvc-5136) | 0.1083 | 0.074 | 4 |
MnZn(SiO3)2 (mvc-5128) | 0.1248 | 0.021 | 4 |
MgMn(SiO3)2 (mvc-5116) | 0.1658 | 0.026 | 4 |
MgCu(SiO3)2 (mvc-4926) | 0.1981 | 0.092 | 4 |
Li7Sc9Fe(SiO3)20 (mp-764979) | 0.5740 | 0.040 | 5 |
Li8Sc5Fe3(SiO3)16 (mp-775186) | 0.5799 | 0.004 | 5 |
Li5Sc2Fe3(SiO3)10 (mp-775172) | 0.6345 | 0.005 | 5 |
Li2ScFe(SiO3)4 (mp-772338) | 0.6508 | 0.007 | 5 |
Li7Sc9Fe(SiO3)20 (mp-851054) | 0.6006 | 0.042 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Mg_pv Cr_pv Si O |
Final Energy/Atom-7.5158 eV |
Corrected Energy-162.7685 eV
-162.7685 eV = -150.3150 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction) - 4.0260 eV (MP Advanced 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)