Final Magnetic Moment0.529 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-3.025 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.188 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. |
Density3.29 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTi2O3 + Be2SiO4 + TiSi + SiO2 + CaSiO3 |
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 MauguinP21/c [14] |
Hall-P 2ybc |
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) | <1 0 1> | <0 1 0> | 233.1 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 248.8 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 264.3 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 124.4 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 311.4 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 132.2 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 186.8 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 116.6 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 264.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 248.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 132.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 186.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 132.2 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 132.2 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 186.8 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 116.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 186.8 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 233.1 |
CdS (mp-672) | <1 1 1> | <0 1 1> | 264.3 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 132.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 186.8 |
YVO4 (mp-19133) | <0 0 1> | <0 1 1> | 264.3 |
YVO4 (mp-19133) | <1 1 1> | <0 0 1> | 249.1 |
TePb (mp-19717) | <1 1 1> | <0 1 0> | 233.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 311.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 311.4 |
BN (mp-984) | <1 0 0> | <1 0 -1> | 215.6 |
Al (mp-134) | <1 1 0> | <0 0 1> | 186.8 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 248.8 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 1> | 132.2 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 248.8 |
CdTe (mp-406) | <1 1 1> | <0 1 0> | 233.1 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 311.4 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 116.6 |
SiC (mp-7631) | <1 1 0> | <1 0 0> | 248.8 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 -1> | 215.6 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 311.4 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 233.1 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 1> | 164.6 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 249.1 |
ZrO2 (mp-2858) | <1 0 1> | <0 1 1> | 132.2 |
ZrO2 (mp-2858) | <1 1 -1> | <0 0 1> | 311.4 |
GdScO3 (mp-5690) | <0 1 0> | <0 1 1> | 132.2 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 186.8 |
GdScO3 (mp-5690) | <1 1 0> | <0 1 1> | 132.2 |
Mg (mp-153) | <1 1 0> | <0 1 1> | 264.3 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 311.4 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 124.6 |
YAlO3 (mp-3792) | <1 1 1> | <1 0 0> | 124.4 |
LaF3 (mp-905) | <1 0 0> | <1 0 -1> | 107.8 |
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-556940) | 0.6485 | 0.127 | 3 |
CaAl2O4 (mp-559390) | 0.3907 | 0.009 | 3 |
Ni(BO2)2 (mp-565689) | 0.6295 | 0.006 | 3 |
CaAl2O4 (mp-2963) | 0.5831 | 0.001 | 3 |
SrAl2O4 (mp-5492) | 0.5320 | 0.006 | 3 |
NaZnAsO4 (mp-6566) | 0.4820 | 0.003 | 4 |
MgCu(GeO3)2 (mvc-8050) | 0.5277 | 0.066 | 4 |
ZnCo(GeO3)2 (mvc-8352) | 0.5350 | 0.008 | 4 |
Be3Si3(NiO6)2 (mvc-10663) | 0.5134 | 0.134 | 4 |
NaGaSiO4 (mp-560632) | 0.4569 | 0.000 | 4 |
CaMn2Be3(SiO4)3 (mvc-16566) | 0.4820 | 0.000 | 5 |
MgTi2Be3(SiO4)3 (mvc-10530) | 0.4171 | 0.235 | 5 |
Ti2Be3Zn(SiO4)3 (mvc-10526) | 0.5161 | 0.244 | 5 |
CaBe3Co2(SiO4)3 (mvc-160) | 0.4385 | 0.120 | 5 |
CaMn2Be3(SiO4)3 (mp-19548) | 0.4717 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Ti_pv Be_sv Si O |
Final Energy/Atom-7.6079 eV |
Corrected Energy-672.7761 eV
-672.7761 eV = -639.0661 eV (uncorrected energy) - 33.7099 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)