Final Magnetic Moment0.005 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-2.637 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom< 0.001 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. |
Density3.82 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa2TiSiO5 + ZnO |
Band Gap3.011 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 MauguinPbca [61] |
Hall-P 2ac 2ab |
Point Groupmmm |
Crystal Systemorthorhombic |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 1 1> | <0 0 1> | 249.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 186.8 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 311.4 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 213.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 186.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 311.4 |
BN (mp-984) | <1 1 1> | <0 0 1> | 311.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 186.8 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 311.4 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 247.5 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 311.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 186.8 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 186.8 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 311.4 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 186.8 |
LiTaO3 (mp-3666) | <1 0 0> | <0 1 0> | 213.9 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 311.4 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 311.4 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 311.4 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 186.8 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 186.8 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 311.4 |
C (mp-66) | <1 0 0> | <0 0 1> | 311.4 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 186.8 |
MoSe2 (mp-1634) | <1 1 0> | <0 0 1> | 186.8 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 186.8 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 186.8 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 311.4 |
C (mp-48) | <1 1 1> | <0 0 1> | 311.4 |
ZrO2 (mp-2858) | <1 0 1> | <0 1 0> | 213.9 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 311.4 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 249.1 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 311.4 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 311.4 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 249.1 |
SiC (mp-11714) | <1 1 0> | <0 1 0> | 107.0 |
SiC (mp-11714) | <1 1 1> | <0 1 0> | 107.0 |
CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 311.4 |
TiO2 (mp-390) | <1 1 0> | <0 0 1> | 249.1 |
Au (mp-81) | <1 1 1> | <0 1 0> | 213.9 |
MgF2 (mp-1249) | <1 0 0> | <0 1 1> | 247.5 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 311.4 |
WS2 (mp-224) | <1 0 0> | <0 0 1> | 186.8 |
C (mp-48) | <0 0 1> | <0 0 1> | 249.1 |
ZrO2 (mp-2858) | <0 0 1> | <0 1 1> | 247.5 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 311.4 |
ZrO2 (mp-2858) | <1 0 -1> | <0 1 0> | 107.0 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 249.1 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 311.4 |
YAlO3 (mp-3792) | <0 1 1> | <0 1 1> | 247.5 |
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 |
---|---|---|---|
TiPN3 (mp-989624) | 0.4383 | 0.015 | 3 |
AlPdO3 (mp-776116) | 0.4629 | 0.156 | 3 |
CoGeO3 (mp-24885) | 0.4558 | 0.063 | 3 |
MgGeO3 (mp-4819) | 0.4712 | 0.000 | 3 |
CoGeO3 (mp-561981) | 0.4483 | 0.063 | 3 |
Li4FeP2O9 (mp-761506) | 0.4631 | 0.166 | 4 |
LiCoSiO4 (mp-763500) | 0.4596 | 0.158 | 4 |
LiFe(GeO3)2 (mp-24979) | 0.4030 | 0.191 | 4 |
MgNi(GeO3)2 (mvc-8347) | 0.4582 | 0.000 | 4 |
LiMnPO4 (mp-861062) | 0.4631 | 0.038 | 4 |
Mn2O3 (mp-779818) | 0.7009 | 0.079 | 2 |
Fe43O64 (mp-705779) | 0.6909 | 0.120 | 2 |
Fe5O8 (mp-543082) | 0.7067 | 0.163 | 2 |
Al2O3 (mp-7048) | 0.6309 | 0.009 | 2 |
Ga2O3 (mp-886) | 0.6103 | 0.000 | 2 |
Li4Mn3Nb3(TeO8)2 (mp-778817) | 0.5584 | 0.231 | 5 |
Li5Co2Cu2(PO4)4 (mp-766608) | 0.5042 | 0.061 | 5 |
Li4Nb2Fe3Te3O16 (mp-765556) | 0.4967 | 0.259 | 5 |
Na2TiZn2GeO7 (mp-14065) | 0.1932 | 0.007 | 5 |
Li3Mn2P2(O4F)2 (mp-763234) | 0.4994 | 0.024 | 5 |
CaMg2TiAl2SiO10 (mp-534863) | 0.7056 | 0.026 | 6 |
Li2Mg2MnFe(PO4)4 (mp-849669) | 0.6273 | 0.008 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Ti_pv Zn Si O |
Final Energy/Atom-6.3441 eV |
Corrected Energy-699.1130 eV
-699.1130 eV = -659.7847 eV (uncorrected energy) - 39.3282 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)