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-1.278 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.350 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. |
Density2.59 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRbO2 + Rb2CO3 + Rb2O2 |
Band Gap0.574 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 -1> | 224.4 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 291.2 |
AlN (mp-661) | <0 0 1> | <1 0 -1> | 280.5 |
AlN (mp-661) | <1 0 0> | <0 1 -1> | 155.5 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 124.8 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 -1> | 224.4 |
CeO2 (mp-20194) | <1 0 0> | <0 1 -1> | 207.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 168.3 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 224.4 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 166.4 |
AlN (mp-661) | <1 1 0> | <1 1 -1> | 324.2 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 196.4 |
CeO2 (mp-20194) | <1 1 0> | <1 -1 -1> | 298.0 |
BaF2 (mp-1029) | <1 1 1> | <0 1 -1> | 207.4 |
BaF2 (mp-1029) | <1 0 0> | <1 1 -1> | 324.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 209.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 249.3 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 335.2 |
GaN (mp-804) | <0 0 1> | <1 1 -1> | 324.2 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 224.4 |
GaN (mp-804) | <1 1 0> | <0 1 -1> | 207.4 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 209.5 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 208.0 |
KCl (mp-23193) | <1 1 0> | <1 -1 -1> | 298.0 |
KCl (mp-23193) | <1 1 1> | <0 1 -1> | 207.4 |
KCl (mp-23193) | <1 0 0> | <0 1 -1> | 207.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 124.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 349.0 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 327.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 332.9 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 224.4 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 166.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 1> | 268.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 224.4 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 -1> | 207.4 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 208.0 |
InAs (mp-20305) | <1 1 1> | <0 1 -1> | 207.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 168.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 208.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 -1 -1> | 223.5 |
KTaO3 (mp-3614) | <1 1 1> | <1 -1 1> | 313.5 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 291.2 |
CdS (mp-672) | <1 0 0> | <1 -1 0> | 319.8 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 197.7 |
CdS (mp-672) | <1 0 1> | <1 -1 -1> | 298.0 |
CdS (mp-672) | <1 1 1> | <1 1 -1> | 259.4 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 168.3 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 168.3 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 208.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 199.4 |
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 |
---|---|---|---|
Ag2CO3 (mp-676581) | 0.6805 | 0.030 | 3 |
Bi5NO10 (mp-31289) | 0.6026 | 0.000 | 3 |
Tl2CO3 (mp-543045) | 0.6758 | 0.000 | 3 |
Bi2B2O7 (mp-768989) | 0.4910 | 0.381 | 3 |
Bi2B2O7 (mp-768910) | 0.6567 | 0.375 | 3 |
Hg4HN3O10 (mp-722980) | 0.7233 | 0.002 | 4 |
Li3Mn2(CO3)4 (mp-763612) | 0.7475 | 0.081 | 4 |
CaTeCO5 (mp-559128) | 0.7325 | 0.000 | 4 |
TeC4(BrF3)2 (mp-559902) | 0.7402 | 0.459 | 4 |
CuH3(NO2)3 (mp-707464) | 0.6441 | 0.117 | 4 |
B5F6 (mp-30936) | 0.7411 | 0.169 | 2 |
B17F27 (mp-30935) | 0.6651 | 0.152 | 2 |
Li3SbN3(O3F)3 (mp-769129) | 0.6293 | 0.092 | 5 |
Na2Sn2C3(O2F)3 (mp-560327) | 0.5898 | 0.052 | 5 |
RbSb2C2O4F5 (mp-560900) | 0.7477 | 0.016 | 5 |
NiH4C2(S2N)2 (mp-600159) | 0.6871 | 0.085 | 5 |
CuH6CN2O3 (mp-24362) | 0.6925 | 0.058 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv C O |
Final Energy/Atom-5.0929 eV |
Corrected Energy-56.8977 eV
-56.8977 eV = -56.0218 eV (uncorrected energy) - 0.8759 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)