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 OrderingNM |
Formation Energy / Atom-3.329 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.015 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. |
Density3.43 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa3Y(Si2O5)3 + Na3Y(SiO3)3 + Y2Si2O7 |
Band Gap4.803 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] |
---|---|---|---|
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 262.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 174.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 262.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 262.2 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 262.2 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 174.8 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 262.2 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 188.0 |
Al (mp-134) | <1 0 0> | <0 0 1> | 262.2 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 188.0 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 188.0 |
C (mp-66) | <1 0 0> | <1 0 -1> | 191.8 |
C (mp-48) | <0 0 1> | <0 0 1> | 262.2 |
C (mp-48) | <1 1 0> | <0 0 1> | 262.2 |
C (mp-48) | <1 1 1> | <0 0 1> | 262.2 |
ZrO2 (mp-2858) | <1 0 1> | <0 0 1> | 87.4 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 0> | 188.0 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 -1> | 191.8 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 262.2 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 0> | 188.0 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 262.2 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 262.2 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 262.2 |
GaTe (mp-542812) | <1 0 0> | <0 0 1> | 87.4 |
LiAlO2 (mp-3427) | <1 0 0> | <0 0 1> | 262.2 |
LiAlO2 (mp-3427) | <1 0 1> | <0 0 1> | 87.4 |
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 |
---|---|---|---|
SrGeO3 (mp-554869) | 0.4040 | 0.027 | 3 |
CaGeO3 (mp-776086) | 0.6060 | 0.021 | 3 |
CaSiO3 (mp-4428) | 0.5479 | 0.023 | 3 |
SrSiO3 (mp-18313) | 0.6132 | 0.020 | 3 |
LaAlO3 (mp-771703) | 0.4277 | 0.042 | 3 |
Lu2Cu(B2O5)2 (mp-17268) | 0.5342 | 0.006 | 4 |
Er2Cu(B2O5)2 (mp-17699) | 0.5256 | 0.014 | 4 |
Ho2Cu(B2O5)2 (mp-18259) | 0.5263 | 0.015 | 4 |
Tm2Cu(B2O5)2 (mp-18576) | 0.5261 | 0.004 | 4 |
K2MoAs2O9 (mp-565578) | 0.5468 | 0.000 | 4 |
Y2Be2Fe(SiO5)2 (mp-18959) | 0.6179 | 0.094 | 5 |
BaSr2Mn2(Si2O7)2 (mp-19122) | 0.6551 | 0.113 | 5 |
BaNaNd(GeO3)3 (mp-14353) | 0.7224 | 0.006 | 5 |
BaNaEu(SiO3)3 (mp-1019735) | 0.5381 | 0.000 | 5 |
BaNaNd(SiO3)3 (mp-13791) | 0.5202 | 0.002 | 5 |
Na3SrLaZnSi6O17 (mp-13726) | 0.6525 | 0.000 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Y_sv Si O |
Final Energy/Atom-7.7393 eV |
Corrected Energy-489.6429 eV
-489.6429 eV = -464.3605 eV (uncorrected energy) - 25.2824 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)