Final Magnetic Moment0.003 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-0.316 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.032 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. |
Density3.48 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRb3Sb |
Band Gap0.621 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] |
---|---|---|---|
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 161.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 80.5 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 113.8 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 113.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 161.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 80.5 |
BN (mp-984) | <0 0 1> | <1 0 0> | 241.4 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 241.4 |
Al (mp-134) | <1 0 0> | <1 0 0> | 80.5 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 161.0 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 227.6 |
LaF3 (mp-905) | <0 0 1> | <1 1 1> | 139.4 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 161.0 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 80.5 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 113.8 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 80.5 |
SiC (mp-11714) | <1 0 1> | <1 1 0> | 227.6 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 227.6 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 80.5 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 113.8 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 161.0 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 113.8 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 0> | 241.4 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 241.4 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 161.0 |
MgF2 (mp-1249) | <1 1 1> | <1 0 0> | 241.4 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 80.5 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 113.8 |
GaTe (mp-542812) | <0 0 1> | <1 1 0> | 227.6 |
GaTe (mp-542812) | <1 0 -1> | <1 1 0> | 227.6 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 161.0 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 1> | 139.4 |
Fe2O3 (mp-24972) | <1 1 0> | <1 0 0> | 241.4 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 80.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
17 | 3 | 3 | 0 | 0 | 0 |
3 | 17 | 3 | 0 | 0 | 0 |
3 | 3 | 17 | 0 | 0 | 0 |
0 | 0 | 0 | 15 | 0 | 0 |
0 | 0 | 0 | 0 | 15 | 0 |
0 | 0 | 0 | 0 | 0 | 15 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
61.5 | -8.3 | -8.3 | 0 | 0 | 0 |
-8.3 | 61.5 | -8.3 | 0 | 0 | 0 |
-8.3 | -8.3 | 61.5 | 0 | 0 | 0 |
0 | 0 | 0 | 67.7 | 0 | 0 |
0 | 0 | 0 | 0 | 67.7 | 0 |
0 | 0 | 0 | 0 | 0 | 67.7 |
Shear Modulus GV12 GPa |
Bulk Modulus KV7 GPa |
Shear Modulus GR10 GPa |
Bulk Modulus KR7 GPa |
Shear Modulus GVRH11 GPa |
Bulk Modulus KVRH7 GPa |
Elastic Anisotropy0.66 |
Poisson's Ratio0.00 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2AgSn (mp-567347) | 0.0000 | 0.000 | 3 |
TmInAu2 (mp-568830) | 0.0000 | 0.000 | 3 |
PrInAu2 (mp-570611) | 0.0000 | 0.000 | 3 |
PrInAg2 (mp-570683) | 0.0000 | 0.000 | 3 |
YbNi2Sn (mp-570899) | 0.0000 | 0.063 | 3 |
LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
LiMgSnAu (mp-7554) | 0.0000 | 0.088 | 4 |
VFeCoGe (mp-1063914) | 0.0000 | 0.000 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.096 | 4 |
LiMgSnPt (mp-11806) | 0.0000 | 0.000 | 4 |
K3Bi (mp-568516) | 0.0000 | 0.022 | 2 |
Cs3Bi (mp-635413) | 0.0000 | 0.000 | 2 |
Fe3Si (mp-2199) | 0.0000 | 0.000 | 2 |
Cu3Sb (mp-2002) | 0.0000 | 0.181 | 2 |
Br3N (mp-36891) | 0.0000 | 1.873 | 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 |
Zr (mp-41) | 0.0000 | 0.075 | 1 |
Cr (mp-90) | 0.0000 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Sb |
Final Energy/Atom-2.0837 eV |
Corrected Energy-8.3348 eV
-8.3348 eV = -8.3348 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)