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-0.042 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density2.63 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.350 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 MauguinP43n [218] |
HallP 4n 2 3 |
Point Group43m |
Crystal Systemcubic |
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
TePb (mp-19717) | <1 0 0> | <1 0 0> | 173.9 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 173.9 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 173.9 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 173.9 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 173.9 |
Au (mp-81) | <1 0 0> | <1 0 0> | 173.9 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 173.9 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 173.9 |
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.
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | -0.09349 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.09349 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.09349 |
Piezoelectric Modulus ‖eij‖max0.09349 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
5.84 | 0.00 | 0.00 |
0.00 | 5.84 | 0.00 |
0.00 | 0.00 | 5.84 |
Dielectric Tensor εij (total) |
||
---|---|---|
10.30 | 0.00 | 0.00 |
0.00 | 10.30 | 0.00 |
0.00 | 0.00 | 10.30 |
Polycrystalline dielectric constant
εpoly∞
5.84
|
Polycrystalline dielectric constant
εpoly
10.30
|
Refractive Index n2.42 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
GdMnGe (mp-613677) | 0.6207 | 0.176 | 3 |
MgNi2P (mp-17942) | 0.6332 | 0.000 | 3 |
YbSiPt2 (mp-864645) | 0.6458 | 0.000 | 3 |
EuSn2Ir (mp-22742) | 0.6445 | 0.000 | 3 |
SrMg2Pd (mp-1079853) | 0.6458 | 0.000 | 3 |
KSi (mp-1217) | 0.1101 | 0.000 | 2 |
KGe (mp-2146) | 0.2679 | 0.041 | 2 |
CsSi (mp-1370) | 0.1033 | 0.000 | 2 |
RbGe (mp-1888) | 0.1567 | 0.038 | 2 |
CsGe (mp-1273) | 0.0753 | 0.031 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Si |
Final Energy/Atom-3.2440 eV |
Corrected Energy-207.6185 eV
-207.6185 eV = -207.6185 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)