Final Magnetic Moment17.021 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-2.807 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.198 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. |
Density3.06 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNaFe(SiO3)2 + Fe2SiO4 + CaSiO3 + SiO2 |
Band Gap1.760 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 103.2 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 189.2 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 107.8 |
GaN (mp-804) | <0 0 1> | <1 0 -1> | 107.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 114.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 107.8 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 206.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 0> | 151.6 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 206.3 |
CdTe (mp-406) | <1 1 0> | <1 0 1> | 189.2 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 111.0 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 103.2 |
LaF3 (mp-905) | <1 0 1> | <1 0 0> | 206.3 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 -1> | 107.8 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 114.3 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 -1> | 107.8 |
InSb (mp-20012) | <1 1 0> | <1 0 1> | 189.2 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 103.2 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 -1> | 107.8 |
NdGaO3 (mp-3196) | <1 1 1> | <1 0 0> | 206.3 |
SiC (mp-11714) | <1 0 0> | <1 0 1> | 189.2 |
TiO2 (mp-390) | <0 0 1> | <1 0 -1> | 215.5 |
TiO2 (mp-390) | <1 0 0> | <1 0 -1> | 107.8 |
SrTiO3 (mp-4651) | <1 0 1> | <1 0 -1> | 107.8 |
SrTiO3 (mp-4651) | <1 1 1> | <1 0 0> | 206.3 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 228.6 |
TiO2 (mp-390) | <1 1 0> | <1 0 0> | 103.2 |
MgF2 (mp-1249) | <1 0 1> | <1 0 -1> | 107.8 |
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 |
---|---|---|---|
MgSiO3 (mp-556940) | 0.6356 | 0.127 | 3 |
MgSiO3 (mp-554137) | 0.6924 | 0.107 | 3 |
MgAgAsO5 (mvc-5377) | 0.6636 | 0.149 | 4 |
Zn3Si4(BiO7)2 (mvc-4404) | 0.6546 | 0.162 | 4 |
MnCu(PO4)2 (mp-775025) | 0.6671 | 0.008 | 4 |
CuBi(PO4)2 (mp-755760) | 0.6473 | 0.055 | 4 |
CoCu(PO4)2 (mp-761614) | 0.5987 | 0.125 | 4 |
Na3CaFe4(SiO3)8 (mp-698686) | 0.6113 | 0.215 | 5 |
Na3CaSc3Zn(SiO3)8 (mp-720987) | 0.5912 | 0.230 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Na_pv Ca_sv Fe_pv Si O |
Final Energy/Atom-7.1964 eV |
Corrected Energy-315.6438 eV
-315.6438 eV = -287.8568 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 10.9320 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)