Final Magnetic Moment0.001 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-1.563 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. |
Density3.08 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.395 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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
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.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.000 | 146.6 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 1> | 0.001 | 179.5 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.002 | 207.3 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.006 | 146.6 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.008 | 103.7 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.010 | 207.3 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.010 | 103.7 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.011 | 146.6 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 0.016 | 179.5 |
LaF3 (mp-905) | <0 0 1> | <1 1 1> | 0.022 | 179.5 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.022 | 207.3 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 0.064 | 103.7 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | 0.066 | 146.6 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <1 1 1> | 0.067 | 179.5 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 0.090 | 146.6 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 0.091 | 179.5 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 0> | 0.102 | 146.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
18 | 8 | 8 | 0 | 0 | 0 |
8 | 18 | 8 | 0 | 0 | 0 |
8 | 8 | 18 | 0 | 0 | 0 |
0 | 0 | 0 | 7 | 0 | 0 |
0 | 0 | 0 | 0 | 7 | 0 |
0 | 0 | 0 | 0 | 0 | 7 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
78.5 | -24.8 | -24.8 | 0 | 0 | 0 |
-24.8 | 78.5 | -24.8 | 0 | 0 | 0 |
-24.8 | -24.8 | 78.5 | 0 | 0 | 0 |
0 | 0 | 0 | 151.3 | 0 | 0 |
0 | 0 | 0 | 0 | 151.3 | 0 |
0 | 0 | 0 | 0 | 0 | 151.3 |
Shear Modulus GV6 GPa |
Bulk Modulus KV11 GPa |
Shear Modulus GR6 GPa |
Bulk Modulus KR11 GPa |
Shear Modulus GVRH6 GPa |
Bulk Modulus KVRH11 GPa |
Elastic Anisotropy0.12 |
Poisson's Ratio0.28 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.41 | 0.00 | -0.00 |
0.00 | 3.41 | -0.00 |
-0.00 | -0.00 | 3.41 |
Dielectric Tensor εij (total) |
||
---|---|---|
7.12 | 0.00 | -0.00 |
0.00 | 7.12 | -0.00 |
-0.00 | -0.00 | 7.12 |
Polycrystalline dielectric constant
εpoly∞
3.41
|
Polycrystalline dielectric constant
εpoly
7.12
|
Refractive Index n1.85 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cs2ZrCl6 (mp-638729) | 0.0044 | 0.000 | 3 |
Rb2PtCl6 (mp-23350) | 0.0065 | 0.000 | 3 |
K2MnCl6 (mp-27304) | 0.0004 | 0.000 | 3 |
Eu2H6Ru (mp-634945) | 0.0001 | 0.815 | 3 |
Cs2PtI6 (mp-23060) | 0.0051 | 0.000 | 3 |
Cs4TlSbCl12 (mp-650007) | 0.6768 | 0.000 | 4 |
LiMgH6Ir (mp-866640) | 0.3895 | 0.000 | 4 |
Rb19O3 (mp-779582) | 0.6508 | 0.043 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Pd Cl |
Final Energy/Atom-3.1915 eV |
Corrected Energy-32.4077 eV
Uncorrected energy = -28.7237 eV
Composition-based energy adjustment (-0.614 eV/atom x 6.0 atoms) = -3.6840 eV
Corrected energy = -32.4077 eV
|
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)