Final Magnetic Moment3.022 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-2.955 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.080 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. |
Density2.97 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCo2SiO4 + Mg2SiO4 + SiO2 |
Band Gap2.647 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 MauguinP4/ncc [130] |
HallP 4ab 2n 1ab |
Point Group4/mmm |
Crystal Systemtetragonal |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 159.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 266.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 266.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 266.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 266.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 213.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 266.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 266.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 266.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 213.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 213.1 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 53.3 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 319.6 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 213.1 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 319.6 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 213.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 266.3 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 266.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 266.3 |
BN (mp-984) | <1 0 0> | <0 0 1> | 159.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 1> | 120.7 |
Al (mp-134) | <1 0 0> | <0 0 1> | 213.1 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 266.3 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 266.3 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 266.3 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 1> | 241.4 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 213.1 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 153.2 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 159.8 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 106.5 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 319.6 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 213.1 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 106.5 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 213.1 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 0 1> | 266.3 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 266.3 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 53.3 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 266.3 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 266.3 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 266.3 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 53.3 |
LiAlO2 (mp-3427) | <1 0 0> | <0 0 1> | 266.3 |
LiAlO2 (mp-3427) | <1 1 0> | <0 0 1> | 319.6 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 0> | 108.3 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 266.3 |
C (mp-66) | <1 0 0> | <1 1 0> | 153.2 |
C (mp-66) | <1 1 0> | <1 0 0> | 108.3 |
C (mp-66) | <1 1 1> | <0 0 1> | 266.3 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 266.3 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 266.3 |
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Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Mg_pv Co Si O |
Final Energy/Atom-7.3916 eV |
Corrected Energy-508.6526 eV
-508.6526 eV = -473.0650 eV (uncorrected energy) - 28.0916 eV (MP Anion Correction) - 7.4960 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)