Final Magnetic Moment0.998 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-2.219 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.052 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. |
Density3.54 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRb6Si2O7 + RbO2 + Rb2SiO3 + NiO |
Band Gap0.378 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 MauguinC2/c [15] |
Hall-C 2yc |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 273.4 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 273.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 273.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 273.4 |
Te2W (mp-22693) | <0 1 0> | <1 0 -1> | 159.3 |
Te2Mo (mp-602) | <1 0 0> | <1 0 -1> | 159.3 |
Ag (mp-124) | <1 1 1> | <1 0 1> | 181.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 273.4 |
BN (mp-984) | <1 1 0> | <0 0 1> | 273.4 |
BN (mp-984) | <1 1 1> | <0 0 1> | 273.4 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 144.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 273.4 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 242.0 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 273.4 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 273.4 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 144.6 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 273.4 |
SiC (mp-11714) | <1 0 0> | <1 0 -1> | 159.3 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 0 -1> | 159.3 |
Au (mp-81) | <1 1 1> | <1 0 1> | 181.8 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 273.4 |
C (mp-66) | <1 1 0> | <1 0 0> | 144.6 |
C (mp-66) | <1 1 1> | <0 1 0> | 242.0 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 273.4 |
C (mp-48) | <1 1 0> | <0 0 1> | 273.4 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 273.4 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 273.4 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 144.6 |
CaCO3 (mp-3953) | <0 0 1> | <0 1 0> | 242.0 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 273.4 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 -1> | 159.3 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 273.4 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 273.4 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 273.4 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 1> | 181.8 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 273.4 |
C (mp-48) | <0 0 1> | <0 0 1> | 273.4 |
C (mp-48) | <1 1 1> | <0 0 1> | 273.4 |
TiO2 (mp-390) | <1 0 1> | <1 0 -1> | 159.3 |
ZnO (mp-2133) | <1 1 0> | <1 0 1> | 181.8 |
CaCO3 (mp-3953) | <1 0 0> | <1 0 1> | 181.8 |
GaSb (mp-1156) | <1 1 0> | <0 0 1> | 273.4 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 273.4 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 91.1 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 273.4 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 91.1 |
Fe2O3 (mp-24972) | <1 0 0> | <1 0 0> | 144.6 |
ZnTe (mp-2176) | <1 1 0> | <0 0 1> | 273.4 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 273.4 |
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Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Rb_sv Si Ni_pv O |
Final Energy/Atom-5.5525 eV |
Corrected Energy-193.7530 eV
Uncorrected energy = -177.6790 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-2.541 eV/atom x 2.0 atoms) = -5.0820 eV
Corrected energy = -193.7530 eV
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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)