Final Magnetic Moment0.105 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 / Atom0.036 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.036 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. |
Density1.55 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRb |
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 MauguinPm3n [223] |
Hall-P 4n 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 114.7 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 81.1 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 114.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 81.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 162.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 81.1 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 162.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 162.2 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 140.4 |
Al (mp-134) | <1 0 0> | <1 0 0> | 81.1 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 162.2 |
Ga2O3 (mp-886) | <1 0 -1> | <1 1 0> | 114.7 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 162.2 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 229.3 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 162.2 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 229.3 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 140.4 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 162.2 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 140.4 |
MgF2 (mp-1249) | <1 1 1> | <1 0 0> | 243.3 |
LaF3 (mp-905) | <0 0 1> | <1 1 1> | 140.4 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 81.1 |
GaTe (mp-542812) | <0 0 1> | <1 1 0> | 229.3 |
GaTe (mp-542812) | <1 0 -1> | <1 1 0> | 229.3 |
Fe2O3 (mp-24972) | <1 1 0> | <1 0 0> | 243.3 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 114.7 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 243.3 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 162.2 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 162.2 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 1> | 140.4 |
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 |
---|---|---|---|
Nb3Al (mp-796) | 0.0000 | 0.046 | 2 |
Cr3O (mp-24897) | 0.0000 | 1.799 | 2 |
Mo3Pt (mp-1232) | 0.0000 | 0.047 | 2 |
ZrMo3 (mp-30790) | 0.0000 | 0.332 | 2 |
V3Pb (mp-30830) | 0.0000 | 0.248 | 2 |
Cs (mp-949029) | 0.0000 | 0.047 | 1 |
F2 (mp-21848) | 0.0000 | 0.000 | 1 |
Cr (mp-17) | 0.0000 | 0.081 | 1 |
W (mp-11334) | 0.0000 | 0.087 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv |
Final Energy/Atom-0.9441 eV |
Corrected Energy-7.5531 eV
-7.5531 eV = -7.5531 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)