Final Magnetic Moment1.379 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-0.533 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.382 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. |
Density7.32 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRbAuO2 + 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 1 1> | 215.6 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 215.6 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 123.2 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 226.4 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 201.2 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 215.6 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 276.7 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 226.4 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 215.6 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 177.9 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 226.4 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 176.1 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 226.4 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 142.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 160.1 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 226.4 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 100.6 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 226.4 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 160.1 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 213.4 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 226.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 302.4 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 284.6 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 92.4 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 160.1 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 215.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 302.4 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 160.1 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 226.4 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 277.3 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 124.5 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 201.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 160.1 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 276.7 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 215.6 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 327.0 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 176.1 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 226.4 |
YVO4 (mp-19133) | <0 0 1> | <1 1 1> | 154.0 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 266.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 142.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 201.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 320.1 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 88.9 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 195.6 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 88.9 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 226.4 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 142.3 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 320.1 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 201.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
130 | 11 | 11 | 0 | 0 | 0 |
11 | 130 | 11 | 0 | 0 | 0 |
11 | 11 | 130 | 0 | 0 | 0 |
0 | 0 | 0 | 46 | 0 | 0 |
0 | 0 | 0 | 0 | 46 | 0 |
0 | 0 | 0 | 0 | 0 | 46 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.8 | -0.6 | -0.6 | 0 | 0 | 0 |
-0.6 | 7.8 | -0.6 | 0 | 0 | 0 |
-0.6 | -0.6 | 7.8 | 0 | 0 | 0 |
0 | 0 | 0 | 21.9 | 0 | 0 |
0 | 0 | 0 | 0 | 21.9 | 0 |
0 | 0 | 0 | 0 | 0 | 22 |
Shear Modulus GV51 GPa |
Bulk Modulus KV51 GPa |
Shear Modulus GR50 GPa |
Bulk Modulus KR51 GPa |
Shear Modulus GVRH51 GPa |
Bulk Modulus KVRH51 GPa |
Elastic Anisotropy0.08 |
Poisson's Ratio0.13 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
RbAlO3 (mp-975427) | 0.0001 | 0.372 | 3 |
RbPdO3 (mp-975255) | 0.0001 | 0.153 | 3 |
SiBO3 (mp-972839) | 0.0001 | 1.906 | 3 |
KNaO3 (mp-973968) | 0.0001 | 0.596 | 3 |
KRuO3 (mp-973958) | 0.0000 | 0.104 | 3 |
Ba2LuSbO6 (mp-647903) | 0.0130 | 2.228 | 4 |
Ba2GdSbO6 (mp-608408) | 0.0032 | 1.999 | 4 |
Sr2TaCrO6 (mp-31624) | 0.0163 | 0.003 | 4 |
Ca7Mg(CoO3)8 (mp-1076128) | 0.0210 | 0.186 | 4 |
La7SmV8O24 (mp-1076131) | 0.0194 | 0.130 | 4 |
Ca3Sb2 (mp-1013546) | 0.1109 | 0.421 | 2 |
Ba3Sb2 (mp-1013582) | 0.1109 | 0.416 | 2 |
Fe4N (mp-535) | 0.1109 | 0.070 | 2 |
Ca3Bi2 (mp-1013735) | 0.1109 | 0.363 | 2 |
Sr3Sb2 (mp-1013583) | 0.1109 | 0.378 | 2 |
La7SmCrFe7O24 (mp-1099808) | 0.0245 | 0.133 | 5 |
K5Na3Ta5Nb3O24 (mp-1075953) | 0.0300 | 0.014 | 5 |
K5Na3Ta4Nb4O24 (mp-1076095) | 0.0288 | 0.017 | 5 |
La7SmCr2(FeO4)6 (mp-1076431) | 0.0163 | 0.121 | 5 |
K5Na3Ta7NbO24 (mp-1076413) | 0.0293 | 0.009 | 5 |
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) | 0.7391 | 0.065 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Au O |
Final Energy/Atom-3.9316 eV |
Corrected Energy-21.7651 eV
-21.7651 eV = -19.6582 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)