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-0.662 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.030 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. |
Density4.10 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSr2N + SrN |
Band Gap0.348 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 MauguinIa3 [206] |
Hall-I 2b 2c 3 |
Point Groupm3 |
Crystal Systemcubic |
sign indicates spin ↑ ↓
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
InAs (mp-20305) | <1 0 0> | <1 0 0> | 152.6 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 152.6 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 152.6 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 152.6 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 152.6 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 152.6 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 152.6 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 152.6 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 152.6 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 152.6 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 152.6 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 152.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
85 | 34 | 34 | 0 | 0 | 0 |
34 | 85 | 34 | 0 | 0 | 0 |
34 | 34 | 85 | 0 | 0 | 0 |
0 | 0 | 0 | 21 | 0 | 0 |
0 | 0 | 0 | 0 | 21 | 0 |
0 | 0 | 0 | 0 | 0 | 21 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
15.2 | -4.3 | -4.3 | 0 | 0 | 0 |
-4.3 | 15.2 | -4.3 | 0 | 0 | 0 |
-4.3 | -4.3 | 15.2 | 0 | 0 | 0 |
0 | 0 | 0 | 48.6 | 0 | 0 |
0 | 0 | 0 | 0 | 48.6 | 0 |
0 | 0 | 0 | 0 | 0 | 48.6 |
Shear Modulus GV23 GPa |
Bulk Modulus KV51 GPa |
Shear Modulus GR22 GPa |
Bulk Modulus KR51 GPa |
Shear Modulus GVRH22 GPa |
Bulk Modulus KVRH51 GPa |
Elastic Anisotropy0.06 |
Poisson's Ratio0.31 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
In15SnO24 (mp-867998) | 0.2243 | 0.000 | 3 |
YTmO3 (mp-766256) | 0.2458 | 0.003 | 3 |
Tb(BiO2)3 (mp-757715) | 0.2422 | 0.036 | 3 |
Sc7V9O24 (mp-863908) | 0.2305 | 0.007 | 3 |
Y13Tm3O24 (mp-766258) | 0.2374 | 0.001 | 3 |
LiMn7(O3F)3 (mp-765039) | 0.4733 | 0.087 | 4 |
Mg2VWO6 (mvc-5881) | 0.4642 | 0.031 | 4 |
Mg2CrWO6 (mvc-5960) | 0.4654 | 0.049 | 4 |
InNi2SbO6 (mp-1078367) | 0.4196 | 0.000 | 4 |
ScNi2SbO6 (mp-1078244) | 0.4662 | 0.000 | 4 |
Ca3N2 (mp-844) | 0.1059 | 0.000 | 2 |
Fe2O3 (mp-686969) | 0.0958 | 0.042 | 2 |
Al2O3 (mp-776475) | 0.1764 | 0.030 | 2 |
Cr2O3 (mp-776873) | 0.1024 | 0.033 | 2 |
Sc2O3 (mp-216) | 0.1477 | 0.000 | 2 |
Li4Fe2TeWO12 (mp-768021) | 0.6387 | 0.075 | 5 |
Li4Mn2TeWO12 (mp-768044) | 0.7050 | 0.059 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv N |
Final Energy/Atom-4.8544 eV |
Corrected Energy-194.1778 eV
-194.1778 eV = -194.1778 eV (uncorrected energy)
|
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)