Final Magnetic Moment4.999 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-2.887 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.036 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. |
Density2.92 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa2TiSiO5 + Mn2SiO4 + Na2Si2O5 + SiO2 |
Band Gap2.818 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 MauguinR3m [160] |
HallR 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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] |
---|---|---|---|
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 272.0 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 133.9 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 272.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 272.0 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 272.0 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 90.7 |
BN (mp-984) | <1 0 1> | <1 0 1> | 161.7 |
BN (mp-984) | <1 1 0> | <0 0 1> | 272.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 272.0 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 272.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 272.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 272.0 |
Au (mp-81) | <1 1 1> | <0 0 1> | 90.7 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 272.0 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 272.0 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 133.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 272.0 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 272.0 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 133.9 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 272.0 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 133.9 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 272.0 |
LaF3 (mp-905) | <1 0 0> | <1 0 1> | 161.7 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 90.7 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 272.0 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 272.0 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 1> | 161.7 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 90.7 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 272.0 |
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 |
---|---|---|---|
La2Zn2O5 (mp-772609) | 0.7079 | 0.093 | 3 |
LaWN3 (mp-989633) | 0.7010 | 0.011 | 3 |
LaMoN3 (mp-989631) | 0.6962 | 0.000 | 3 |
SrReN3 (mp-989623) | 0.6699 | 0.000 | 3 |
Eu2Ni2O5 (mp-1097890) | 0.7049 | 0.143 | 3 |
Li3Mn2(PO4)3 (mp-697793) | 0.5838 | 0.033 | 4 |
Na2CoP2O7 (mp-1013577) | 0.6019 | 0.022 | 4 |
Na3V2(PO4)3 (mp-777202) | 0.5992 | 0.000 | 4 |
Li3Cr2(PO4)3 (mp-31729) | 0.5982 | 0.014 | 4 |
Na2ZrSi2O7 (mp-558191) | 0.5895 | 0.000 | 4 |
Na6CaZr(SiO3)6 (mp-695056) | 0.3139 | 0.016 | 5 |
Li3MnV(PO4)3 (mp-779177) | 0.5723 | 0.055 | 5 |
Na5Ti2Si2PO13 (mp-18271) | 0.4661 | 0.000 | 5 |
Na3Zr2Si2PO12 (mp-677437) | 0.5754 | 0.018 | 5 |
Na6TiMn(SiO3)6 (mp-694936) | 0.1339 | 0.036 | 5 |
NaCa3AlFe3(SiO3)8 (mp-743726) | 0.6779 | 0.021 | 6 |
NaCaScZn(SiO3)4 (mp-684991) | 0.6729 | 0.019 | 6 |
KCa5Mg5Al(SiO3)12 (mp-534793) | 0.6394 | 0.025 | 6 |
Na5CaAl5Fe(SiO3)12 (mp-744927) | 0.6193 | 0.034 | 6 |
Na2Li4Ti3Al(PO4)6 (mp-769069) | 0.6724 | 0.087 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Na_pv Ti_pv Mn_pv Si O |
Final Energy/Atom-7.0209 eV |
Corrected Energy-238.9925 eV
-238.9925 eV = -224.6704 eV (uncorrected energy) - 12.6412 eV (MP Anion Correction) - 1.6809 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)