Final Magnetic Moment1.000 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 / Atom0.009 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.152 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. |
Density3.08 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRbSn + 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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 260.4 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 245.5 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 122.8 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 245.5 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 173.6 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 245.5 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 86.8 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 122.8 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 86.8 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 150.4 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 260.4 |
LiNbO3 (mp-3731) | <1 1 1> | <1 0 0> | 260.4 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 86.8 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 122.8 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 245.5 |
GaP (mp-2490) | <1 1 1> | <1 0 0> | 260.4 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 173.6 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 150.4 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 86.8 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 260.4 |
Si (mp-149) | <1 1 1> | <1 0 0> | 260.4 |
Au (mp-81) | <1 0 0> | <1 0 0> | 86.8 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 86.8 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 122.8 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 245.5 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 86.8 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 260.4 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 260.4 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 122.8 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 0> | 245.5 |
YAlO3 (mp-3792) | <1 0 1> | <1 1 0> | 245.5 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 173.6 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 86.8 |
MgF2 (mp-1249) | <1 1 1> | <1 1 0> | 122.8 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 150.4 |
CaF2 (mp-2741) | <1 1 1> | <1 0 0> | 260.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
14 | -6 | -6 | 0 | 0 | 0 |
-6 | 14 | -6 | 0 | 0 | 0 |
-6 | -6 | 14 | 0 | 0 | 0 |
0 | 0 | 0 | 9 | 0 | 0 |
0 | 0 | 0 | 0 | 9 | 0 |
0 | 0 | 0 | 0 | 0 | 9 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
140.2 | 89.3 | 89.3 | 0 | 0 | 0 |
89.3 | 140.2 | 89.3 | 0 | 0 | 0 |
89.3 | 89.3 | 140.2 | 0 | 0 | 0 |
0 | 0 | 0 | 112.1 | 0 | 0 |
0 | 0 | 0 | 0 | 112.1 | 0 |
0 | 0 | 0 | 0 | 0 | 112.1 |
Shear Modulus GV9 GPa |
Bulk Modulus KV1 GPa |
Shear Modulus GR9 GPa |
Bulk Modulus KR1 GPa |
Shear Modulus GVRH9 GPa |
Bulk Modulus KVRH1 GPa |
Elastic Anisotropy0.01 |
Poisson's Ratio-0.62 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiSmAu2 (mp-972993) | 0.0000 | 0.005 | 3 |
Sc2NiRh (mp-972961) | 0.0000 | 0.020 | 3 |
TmMgAg2 (mp-971868) | 0.0000 | 0.000 | 3 |
ThCdPt2 (mp-861644) | 0.0000 | 0.077 | 3 |
Sr2LiIn (mp-867208) | 0.0000 | 0.015 | 3 |
LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
LiMgSnAu (mp-7554) | 0.0000 | 0.088 | 4 |
LiMgSbPt (mp-571584) | 0.0000 | 0.086 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.096 | 4 |
LiMgSnPt (mp-11806) | 0.0000 | 0.000 | 4 |
SbPt3 (mp-973353) | 0.0000 | 0.123 | 2 |
ScZn3 (mp-973143) | 0.0000 | 0.018 | 2 |
Rb3Sm (mp-974816) | 0.0000 | 0.631 | 2 |
PmH3 (mp-862910) | 0.0000 | 0.000 | 2 |
Rb3Ho (mp-974962) | 0.0000 | 0.641 | 2 |
Br (mp-673171) | 0.0000 | 0.630 | 1 |
Ti (mp-73) | 0.0000 | 0.112 | 1 |
I (mp-684663) | 0.0000 | 0.469 | 1 |
Cr (mp-90) | 0.0000 | 0.000 | 1 |
Bi (mp-568610) | 0.0000 | 0.136 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Sn_d |
Final Energy/Atom-1.7249 eV |
Corrected Energy-6.8994 eV
-6.8994 eV = -6.8994 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)