Final Magnetic Moment-0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNon-magnetic |
Formation Energy / Atom0.050 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.068 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. |
Density2.45 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRbCd13 + Rb |
Band Gap0.000 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 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 200.1 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 141.5 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 173.3 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 200.1 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 173.3 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 141.5 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 100.0 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 141.5 |
NaCl (mp-22862) | <1 1 1> | <1 1 1> | 173.3 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | 141.5 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 141.5 |
Ge (mp-32) | <1 1 1> | <1 1 1> | 173.3 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 141.5 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 141.5 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 200.1 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 100.0 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <1 1 1> | 173.3 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 200.1 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 200.1 |
Fe2O3 (mp-24972) | <1 0 0> | <1 1 0> | 141.5 |
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 |
---|---|---|---|
AlVFeCo (mp-1008530) | 0.0000 | 0.028 | 4 |
TiFeCoAs (mp-998974) | 0.0000 | 0.134 | 4 |
TiFeCoSb (mp-998973) | 0.0000 | 0.198 | 4 |
MnGaFeCo (mp-999552) | 0.0000 | 0.045 | 4 |
MnFeCoGe (mp-1018024) | 0.0000 | 0.009 | 4 |
Re3Pb (mp-974415) | 0.0000 | 0.989 | 2 |
LuPd (mp-2205) | 0.0000 | 0.000 | 2 |
Cr3Fe (mp-1008282) | 0.0000 | 0.123 | 2 |
Fe3Ni (mp-1007853) | 0.0000 | 0.063 | 2 |
AlPd (mp-829) | 0.0000 | 0.032 | 2 |
KZr2Nb (mp-631345) | 0.0000 | 1.008 | 3 |
LiTc2Pd (mp-631334) | 0.0000 | 0.783 | 3 |
LiThAu2 (mp-865940) | 0.0000 | 0.005 | 3 |
ThCdRh2 (mp-861646) | 0.0000 | 0.000 | 3 |
Ti2AlNi (mp-1018016) | 0.0000 | 0.189 | 3 |
Ge (mp-998883) | 0.0000 | 0.346 | 1 |
Ni (mp-1008728) | 0.0000 | 0.097 | 1 |
Si (mp-1014212) | 0.0000 | 0.541 | 1 |
Cu (mp-998890) | 0.0000 | 0.034 | 1 |
Al (mp-998860) | 0.0000 | 0.095 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points28 |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Cd |
Final Energy/Atom-0.9028 eV |
Corrected Energy-3.6114 eV
-3.6114 eV = -3.6114 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)