Final Magnetic Moment0.000 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 / Atom-1.726 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.064 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. |
Density2.91 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRb2CO3 + CO2 + O2 |
Band Gap3.919 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 1 0> | 212.4 |
AlN (mp-661) | <1 0 0> | <1 1 -1> | 124.5 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 107.9 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 310.5 |
MgO (mp-1265) | <1 0 0> | <1 1 1> | 146.0 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 310.5 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 253.1 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 84.4 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 310.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 258.5 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 168.8 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 172.3 |
TiO2 (mp-2657) | <1 1 1> | <1 0 1> | 264.2 |
C (mp-66) | <1 0 0> | <0 0 1> | 253.1 |
C (mp-66) | <1 1 0> | <1 0 -1> | 107.9 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 248.4 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 209.5 |
GdScO3 (mp-5690) | <0 1 0> | <0 1 0> | 310.5 |
GdScO3 (mp-5690) | <1 0 0> | <0 1 0> | 310.5 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 253.1 |
GdScO3 (mp-5690) | <1 1 1> | <0 1 1> | 209.5 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 310.5 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 248.4 |
Mg (mp-153) | <1 0 1> | <0 1 0> | 310.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 253.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 84.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 107.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 310.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 253.1 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 1> | 209.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 258.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 258.5 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 310.5 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 168.8 |
CdS (mp-672) | <1 1 1> | <0 1 1> | 104.8 |
PbS (mp-21276) | <1 0 0> | <1 1 1> | 146.0 |
PbS (mp-21276) | <1 1 0> | <0 1 0> | 310.5 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 84.4 |
GaP (mp-2490) | <1 1 1> | <0 1 0> | 310.5 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 215.8 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 132.1 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 168.8 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 253.1 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 84.4 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 -1> | 107.9 |
TbScO3 (mp-31119) | <1 0 0> | <0 1 0> | 310.5 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 253.1 |
TbScO3 (mp-31119) | <1 1 1> | <0 1 1> | 209.5 |
Ni (mp-23) | <1 1 0> | <1 0 1> | 264.2 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 253.1 |
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 |
---|---|---|---|
Cd(BO2)2 (mp-780282) | 0.7061 | 0.095 | 3 |
KCO3 (mp-31302) | 0.5280 | 0.083 | 3 |
Mn(NO3)4 (mp-780939) | 0.7340 | 0.000 | 3 |
Ba(BO2)2 (mp-5730) | 0.6908 | 0.000 | 3 |
CeBN2 (mp-29595) | 0.7283 | 0.070 | 3 |
KHCO3 (mp-634431) | 0.6635 | 0.000 | 4 |
CaH8(NO5)2 (mp-559136) | 0.7159 | 0.018 | 4 |
SrBNO (mp-554759) | 0.7407 | 0.029 | 4 |
YbH7C3O8 (mp-555985) | 0.7207 | 0.217 | 4 |
CaH2CClO3 (mp-644418) | 0.6537 | 0.016 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv C O |
Final Energy/Atom-6.4562 eV |
Corrected Energy-269.4381 eV
-269.4381 eV = -258.2488 eV (uncorrected energy) - 11.1893 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)