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-2.534 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.016 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. |
Density2.30 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaSiO3 + NaCa2Si3HO9 + H2O + CaF2 + SiO2 |
Band Gap4.869 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 MauguinPnnm [58] |
Hall-P 2 2n |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
KCl (mp-23193) | <1 1 1> | <1 0 0> | 143.5 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 164.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 160.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 80.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 240.4 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 143.5 |
Al (mp-134) | <1 0 0> | <0 0 1> | 80.1 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 240.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 160.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 80.1 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 164.4 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 240.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 80.1 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 160.3 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 160.3 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 80.1 |
PbSe (mp-2201) | <1 1 0> | <1 0 1> | 164.4 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 80.1 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 80.1 |
CdSe (mp-2691) | <1 1 0> | <1 0 1> | 164.4 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 160.3 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 0> | 143.5 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 143.5 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <0 0 1> | 160.3 |
SiC (mp-8062) | <1 1 0> | <1 0 1> | 164.4 |
MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 240.4 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 80.1 |
GaSb (mp-1156) | <1 1 0> | <1 0 1> | 164.4 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 160.3 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 160.3 |
ZnTe (mp-2176) | <1 1 0> | <1 0 1> | 164.4 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
KCa4Si8H16O29 (mp-708991) | 0.2990 | 0.025 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Ca_sv Si H O F |
Final Energy/Atom-6.4115 eV |
Corrected Energy-783.0616 eV
-783.0616 eV = -743.7334 eV (uncorrected energy) - 39.3282 eV (MP Anion Correction)
|
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)