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 OrderingUnknown |
Formation Energy / Atom-0.331 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. |
Density3.48 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRb3Sb |
Band Gap0.432 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%)
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 161.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 80.5 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 113.8 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 113.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 161.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 80.5 |
BN (mp-984) | <0 0 1> | <1 0 0> | 241.4 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 241.4 |
Al (mp-134) | <1 0 0> | <1 0 0> | 80.5 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 161.0 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 227.6 |
LaF3 (mp-905) | <0 0 1> | <1 1 1> | 139.4 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 161.0 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 80.5 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 113.8 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 80.5 |
SiC (mp-11714) | <1 0 1> | <1 1 0> | 227.6 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 227.6 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 80.5 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 113.8 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 161.0 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 113.8 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 0> | 241.4 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 241.4 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 161.0 |
MgF2 (mp-1249) | <1 1 1> | <1 0 0> | 241.4 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 80.5 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 113.8 |
GaTe (mp-542812) | <0 0 1> | <1 1 0> | 227.6 |
GaTe (mp-542812) | <1 0 -1> | <1 1 0> | 227.6 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 161.0 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 1> | 139.4 |
Fe2O3 (mp-24972) | <1 1 0> | <1 0 0> | 241.4 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 80.5 |
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 |
---|---|---|---|
LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
LiMgSbPt (mp-571584) | 0.0000 | 0.080 | 4 |
TiFeCoSi (mp-998971) | 0.0000 | 0.027 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.066 | 4 |
TiGaFeCo (mp-998964) | 0.0000 | 0.000 | 4 |
Cs3Bi (mp-635413) | 0.0000 | 0.000 | 2 |
BiF3 (mp-23301) | 0.0000 | 0.270 | 2 |
Li3Tl (mp-7396) | 0.0000 | 0.000 | 2 |
Ni3Sn (mp-11523) | 0.0000 | 0.056 | 2 |
LiIn (mp-22460) | 0.0000 | 0.000 | 2 |
SmInAg2 (mp-568719) | 0.0000 | 0.000 | 3 |
YInPd2 (mp-568880) | 0.0000 | 0.000 | 3 |
GdInCu2 (mp-614489) | 0.0000 | 0.000 | 3 |
LiIn2Ru (mp-672340) | 0.0000 | 0.036 | 3 |
Ba2NbO (mp-34023) | 0.0000 | 1.728 | 3 |
Be (mp-20) | 0.0000 | 0.083 | 1 |
Nb (mp-75) | 0.0000 | 0.000 | 1 |
Bi (mp-568610) | 0.0000 | 0.137 | 1 |
Br (mp-673171) | 0.0000 | 0.616 | 1 |
I (mp-684663) | 0.0000 | 0.455 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points28 |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Sb |
Final Energy/Atom-2.0864 eV |
Corrected Energy-8.3457 eV
-8.3457 eV = -8.3457 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)