Final Magnetic Moment30.002 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-2.788 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.005 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. |
Density3.41 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNaFe(SiO3)2 + Li2Si2O5 + Fe2O3 + SiO2 |
Band Gap2.754 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 [5] |
HallC 2y |
Point Group2 |
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) | <0 0 1> | <1 0 0> | 256.3 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 256.3 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 256.3 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 170.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 -1> | 142.8 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 170.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 170.8 |
KCl (mp-23193) | <1 1 1> | <1 0 -1> | 142.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 256.3 |
LiNbO3 (mp-3731) | <1 1 1> | <1 0 0> | 256.3 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 -1> | 142.8 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 256.3 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 256.3 |
LiTaO3 (mp-3666) | <1 1 1> | <1 0 0> | 256.3 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 -1> | 142.8 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 170.8 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 256.3 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 170.8 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 256.3 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 170.8 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 256.3 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 -1> | 142.8 |
SiC (mp-8062) | <1 0 0> | <1 1 0> | 172.9 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 0> | 256.3 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 256.3 |
CdWO4 (mp-19387) | <1 1 1> | <1 0 0> | 256.3 |
TiO2 (mp-390) | <1 1 0> | <1 0 0> | 256.3 |
Al2O3 (mp-1143) | <1 0 0> | <1 0 0> | 256.3 |
Fe2O3 (mp-24972) | <1 1 1> | <1 0 0> | 256.3 |
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 |
---|---|---|---|
LiBeH3 (mp-977298) | 0.3553 | 0.018 | 3 |
CaTcN3 (mp-989634) | 0.4373 | 0.012 | 3 |
LaWN3 (mp-989633) | 0.3297 | 0.011 | 3 |
LaMoN3 (mp-989631) | 0.3399 | 0.000 | 3 |
SrReN3 (mp-989623) | 0.3447 | 0.000 | 3 |
NaV(SiO3)2 (mp-565543) | 0.1812 | 0.000 | 4 |
NaIn(SiO3)2 (mp-6333) | 0.1854 | 0.000 | 4 |
NaSc(SiO3)2 (mp-7074) | 0.1437 | 0.000 | 4 |
NaFe(SiO3)2 (mp-565601) | 0.1443 | 0.000 | 4 |
NaV(SiO3)2 (mp-19287) | 0.1731 | 0.000 | 4 |
MoO2 (mvc-6944) | 0.7058 | 0.281 | 2 |
Na3Li2Fe5(SiO3)10 (mp-775329) | 0.1153 | 0.008 | 5 |
NaLiFe2(SiO3)4 (mp-853133) | 0.2093 | 0.009 | 5 |
NaLi3Fe4(SiO3)8 (mp-775132) | 0.2795 | 0.009 | 5 |
NaLi3Fe4(SiO3)8 (mp-775021) | 0.3023 | 0.009 | 5 |
Na9LiFe10(SiO3)20 (mp-775304) | 0.0428 | 0.003 | 5 |
Na2Ca6Mg7Fe(SiO3)16 (mp-745155) | 0.3669 | 0.024 | 6 |
NaCa3ScZn3(SiO3)8 (mp-693463) | 0.3279 | 0.029 | 6 |
NaCaScZn(SiO3)4 (mp-684991) | 0.2943 | 0.019 | 6 |
NaCa2ScZn2(SiO3)6 (mp-534778) | 0.3061 | 0.025 | 6 |
Na5CaAl5Fe(SiO3)12 (mp-744927) | 0.3053 | 0.034 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Na_pv Li_sv Fe_pv Si O |
Final Energy/Atom-7.1366 eV |
Corrected Energy-469.8783 eV
-469.8783 eV = -428.1979 eV (uncorrected energy) - 25.2824 eV (MP Anion Correction) - 16.3980 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)