Final Magnetic Moment1.003 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 / Atom0.007 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.116 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. |
Density3.59 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRbPb + Rb |
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 MauguinFm3m [225] |
Hall-F 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] |
---|---|---|---|
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 127.6 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 156.3 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 255.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 255.2 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 270.7 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 127.6 |
Al (mp-134) | <1 1 0> | <1 1 0> | 255.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 270.7 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 255.2 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 255.2 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 90.2 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 255.2 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 90.2 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 127.6 |
C (mp-66) | <1 1 1> | <1 1 1> | 156.3 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 270.7 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 127.6 |
GaP (mp-2490) | <1 1 1> | <1 1 1> | 156.3 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 180.4 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 127.6 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 180.4 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 270.7 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 90.2 |
NdGaO3 (mp-3196) | <0 1 1> | <1 1 0> | 255.2 |
Si (mp-149) | <1 1 0> | <1 1 0> | 127.6 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 127.6 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 270.7 |
Si (mp-149) | <1 1 1> | <1 1 1> | 156.3 |
C (mp-48) | <1 0 0> | <1 0 0> | 270.7 |
ZrO2 (mp-2858) | <1 0 0> | <1 1 0> | 255.2 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 1> | 156.3 |
YAlO3 (mp-3792) | <0 0 1> | <1 1 0> | 255.2 |
TiO2 (mp-390) | <1 1 0> | <1 1 0> | 255.2 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 180.4 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 255.2 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 270.7 |
SrTiO3 (mp-4651) | <1 0 1> | <1 0 0> | 270.7 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 127.6 |
CaF2 (mp-2741) | <1 1 1> | <1 1 1> | 156.3 |
Al2O3 (mp-1143) | <1 0 0> | <1 1 0> | 127.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
10 | 5 | 5 | 0 | 0 | 0 |
5 | 10 | 5 | 0 | 0 | 0 |
5 | 5 | 10 | 0 | 0 | 0 |
0 | 0 | 0 | 7 | 0 | 0 |
0 | 0 | 0 | 0 | 7 | 0 |
0 | 0 | 0 | 0 | 0 | 7 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
142.1 | -45.6 | -45.6 | 0 | 0 | 0 |
-45.6 | 142.1 | -45.6 | 0 | 0 | 0 |
-45.6 | -45.6 | 142.1 | 0 | 0 | 0 |
0 | 0 | 0 | 139.5 | 0 | 0 |
0 | 0 | 0 | 0 | 139.5 | 0 |
0 | 0 | 0 | 0 | 0 | 139.5 |
Shear Modulus GV5 GPa |
Bulk Modulus KV7 GPa |
Shear Modulus GR4 GPa |
Bulk Modulus KR7 GPa |
Shear Modulus GVRH5 GPa |
Bulk Modulus KVRH7 GPa |
Elastic Anisotropy1.28 |
Poisson's Ratio0.20 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Yb2ZnRh (mp-977423) | 0.0000 | 0.000 | 3 |
KBIr2 (mp-631536) | 0.0000 | 1.794 | 3 |
BaHfMg2 (mp-631500) | 0.0000 | 0.625 | 3 |
CaRe2Si (mp-631420) | 0.0000 | 1.078 | 3 |
PmMgHg2 (mp-862938) | 0.0000 | 0.000 | 3 |
VFeCoGe (mp-1063914) | 0.0000 | 0.000 | 4 |
TiFeCoSi (mp-998971) | 0.0000 | 0.029 | 4 |
TiFeCoGe (mp-1018012) | 0.0000 | 0.028 | 4 |
VFeCoAs (mp-1066006) | 0.0000 | 0.212 | 4 |
VGaFeCo (mp-1066581) | 0.0000 | 0.029 | 4 |
RbSr3 (mp-975219) | 0.0000 | 0.140 | 2 |
RbTl3 (mp-975198) | 0.0000 | 0.071 | 2 |
NaCd3 (mp-865077) | 0.0000 | 0.000 | 2 |
TbH3 (mp-999123) | 0.0000 | 0.061 | 2 |
Rb3Al (mp-975052) | 0.0000 | 0.365 | 2 |
Cu (mp-998890) | 0.0000 | 0.037 | 1 |
Kr (mp-974400) | 0.0000 | 0.002 | 1 |
H2 (mp-632250) | 0.0000 | 0.000 | 1 |
Ge (mp-998883) | 0.0000 | 0.339 | 1 |
U (mp-108) | 0.0000 | 0.269 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Pb_d |
Final Energy/Atom-1.6565 eV |
Corrected Energy-6.6262 eV
-6.6262 eV = -6.6262 eV (uncorrected energy)
|
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)