Final Magnetic Moment2.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.607 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom1.497 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. |
Density4.75 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRbBO2 + O2 |
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 MauguinPm3m [221] |
Hall-P 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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 204.6 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 286.5 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 150.1 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 204.6 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 173.7 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 212.2 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 192.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 122.8 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 173.7 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 212.7 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 68.2 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 341.1 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 165.4 |
BaF2 (mp-1029) | <1 0 0> | <1 1 1> | 118.2 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 57.9 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 70.9 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 165.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 81.9 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 204.6 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 57.9 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 122.8 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 245.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 231.9 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 286.5 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 347.3 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 154.4 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 289.4 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 57.9 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 70.9 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 341.1 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 154.4 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 327.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 68.2 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 341.1 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 165.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 68.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 341.1 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 231.9 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 300.2 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 154.4 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 54.6 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 192.9 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 54.6 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 231.5 |
Te2Mo (mp-602) | <1 0 1> | <1 1 0> | 270.1 |
Te2Mo (mp-602) | <1 1 0> | <1 1 0> | 270.1 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 165.4 |
BN (mp-984) | <0 0 1> | <1 1 1> | 70.9 |
BN (mp-984) | <1 0 0> | <1 0 0> | 231.9 |
BN (mp-984) | <1 0 1> | <1 1 1> | 212.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
114 | 285 | 285 | 0 | 0 | 0 |
285 | 114 | 285 | 0 | 0 | 0 |
285 | 285 | 114 | 0 | 0 | 0 |
0 | 0 | 0 | 88 | 0 | 0 |
0 | 0 | 0 | 0 | 88 | 0 |
0 | 0 | 0 | 0 | 0 | 88 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-3.4 | 2.4 | 2.4 | 0 | 0 | 0 |
2.4 | -3.4 | 2.4 | 0 | 0 | 0 |
2.4 | 2.4 | -3.4 | 0 | 0 | 0 |
0 | 0 | 0 | 11.4 | 0 | 0 |
0 | 0 | 0 | 0 | 11.4 | 0 |
0 | 0 | 0 | 0 | 0 | 11.4 |
Shear Modulus GV19 GPa |
Bulk Modulus KV228 GPa |
Shear Modulus GR466 GPa |
Bulk Modulus KR228 GPa |
Shear Modulus GVRH242 GPa |
Bulk Modulus KVRH228 GPa |
Elastic Anisotropy-4.80 |
Poisson's Ratio0.11 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ScPdO3 (mp-973123) | 0.0000 | 0.820 | 3 |
KTbO3 (mp-981313) | 0.0000 | 0.262 | 3 |
RbAgO3 (mp-975421) | 0.0000 | 0.351 | 3 |
AgBO3 (mp-985292) | 0.0000 | 1.039 | 3 |
TmBeO3 (mp-972395) | 0.0000 | 0.400 | 3 |
Ba2VFeO6 (mp-1096778) | 0.0000 | 2.272 | 4 |
Ba2ScSbO6 (mp-20709) | 0.0000 | 2.196 | 4 |
Ba2YbSbO6 (mp-14223) | 0.0000 | 1.746 | 4 |
Ba2YSbO6 (mp-14226) | 0.0000 | 2.078 | 4 |
Ba2NbFeO6 (mp-1096853) | 0.0000 | 2.945 | 4 |
Ge2O3 (mp-982048) | 0.0000 | 0.382 | 2 |
Ba3Sb2 (mp-1013582) | 0.0000 | 0.416 | 2 |
Fe4N (mp-535) | 0.0000 | 0.070 | 2 |
Mn4N (mp-505622) | 0.0000 | 0.000 | 2 |
Ca3As2 (mp-1096854) | 0.0000 | 0.363 | 2 |
BaLaMgBiO6 (mp-41414) | 0.0488 | 0.096 | 5 |
BaLaMgNbO6 (mp-39288) | 0.0712 | 0.090 | 5 |
SrLaNbZnO6 (mp-41918) | 0.0665 | 0.126 | 5 |
SrLaMnCoO6 (mp-40761) | 0.0404 | 0.253 | 5 |
Sr6Ca2MnFe7O24 (mp-1075969) | 0.0482 | 0.021 | 5 |
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) | 0.7380 | 0.065 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv B O |
Final Energy/Atom-4.6864 eV |
Corrected Energy-25.5388 eV
-25.5388 eV = -23.4320 eV (uncorrected energy) - 2.1069 eV (MP Anion Correction)
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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)