Final Magnetic Moment0.536 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.840 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.244 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. |
Density3.47 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTi2O3 + Be2SiO4 + SiO2 + Zn |
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> | 232.3 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 124.4 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 311.7 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 187.0 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 116.1 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 248.8 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 263.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 248.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 187.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 131.8 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 232.3 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 248.8 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 131.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 187.0 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 232.3 |
CdS (mp-672) | <1 1 1> | <0 1 1> | 263.6 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 131.8 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 187.0 |
YVO4 (mp-19133) | <1 1 1> | <0 0 1> | 249.3 |
TePb (mp-19717) | <1 1 1> | <0 1 0> | 232.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 131.8 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 187.0 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 116.1 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 232.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 311.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 249.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 311.7 |
YVO4 (mp-19133) | <0 0 1> | <0 1 1> | 263.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 187.0 |
BN (mp-984) | <1 0 0> | <1 0 -1> | 215.6 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 -1> | 215.6 |
Al (mp-134) | <1 0 0> | <0 1 1> | 131.8 |
Al (mp-134) | <1 1 0> | <0 0 1> | 187.0 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 248.8 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 1> | 131.8 |
CdTe (mp-406) | <1 1 1> | <0 1 0> | 232.3 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 248.8 |
SiC (mp-7631) | <1 1 0> | <1 0 0> | 248.8 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 -1> | 215.6 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 116.1 |
SiC (mp-7631) | <1 1 1> | <0 0 1> | 249.3 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 232.3 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 311.7 |
GdScO3 (mp-5690) | <0 1 0> | <0 1 1> | 131.8 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 187.0 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 249.3 |
Mg (mp-153) | <1 1 0> | <0 1 1> | 263.6 |
GdScO3 (mp-5690) | <1 1 0> | <0 1 1> | 131.8 |
LaF3 (mp-905) | <1 0 0> | <1 0 -1> | 107.8 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 187.0 |
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 |
---|---|---|---|
LiAgF3 (mp-752605) | 0.5324 | 0.051 | 3 |
CaAl2O4 (mp-559390) | 0.4638 | 0.009 | 3 |
AlPdO3 (mp-776116) | 0.5287 | 0.156 | 3 |
CaAl2O4 (mp-2963) | 0.4279 | 0.001 | 3 |
MgGeO3 (mp-4575) | 0.4986 | 0.046 | 3 |
NaZnAsO4 (mp-6566) | 0.4700 | 0.003 | 4 |
MgCu(GeO3)2 (mvc-8039) | 0.4216 | 0.111 | 4 |
MgCo(GeO3)2 (mvc-8335) | 0.4758 | 0.144 | 4 |
NaZnAsO4 (mp-14901) | 0.4430 | 0.000 | 4 |
MgCr(GeO3)2 (mvc-8438) | 0.4334 | 0.063 | 4 |
Al2O3 (mp-7048) | 0.7025 | 0.009 | 2 |
Ga2O3 (mp-886) | 0.6977 | 0.000 | 2 |
CaMn2Be3(SiO4)3 (mvc-16566) | 0.5988 | 0.000 | 5 |
MgTi2Be3(SiO4)3 (mvc-10530) | 0.2199 | 0.235 | 5 |
CaTi2Be3(SiO4)3 (mvc-10776) | 0.5161 | 0.188 | 5 |
CaBe3Co2(SiO4)3 (mvc-160) | 0.5082 | 0.120 | 5 |
CaMn2Be3(SiO4)3 (mp-19548) | 0.5920 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Be_sv Zn Si O |
Final Energy/Atom-7.3869 eV |
Corrected Energy-653.4722 eV
Uncorrected energy = -620.4962 eV
Composition-based energy adjustment (-0.687 eV/atom x 48.0 atoms) = -32.9760 eV
Corrected energy = -653.4722 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)