Final Magnetic Moment0.008 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 / Atom0.144 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.144 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. |
Density1.60 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRb + Li |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 212.2 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 183.7 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 106.1 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 183.7 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 212.2 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 0> | 150.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 183.7 |
Al (mp-134) | <1 0 0> | <1 0 0> | 212.2 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 212.2 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 183.7 |
LaF3 (mp-905) | <0 0 1> | <1 1 1> | 183.7 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 150.0 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 183.7 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 150.0 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 183.7 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 212.2 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 106.1 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | 150.0 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <1 1 1> | 183.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
26 | 25 | 25 | 0 | 0 | 0 |
25 | 26 | 25 | 0 | 0 | 0 |
25 | 25 | 26 | 0 | 0 | 0 |
0 | 0 | 0 | 5 | 0 | 0 |
0 | 0 | 0 | 0 | 5 | 0 |
0 | 0 | 0 | 0 | 0 | 5 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
554.9 | -270.9 | -270.9 | 0 | 0 | 0 |
-270.9 | 554.9 | -270.9 | 0 | 0 | 0 |
-270.9 | -270.9 | 554.9 | 0 | 0 | 0 |
0 | 0 | 0 | 197.3 | 0 | 0 |
0 | 0 | 0 | 0 | 197.3 | 0 |
0 | 0 | 0 | 0 | 0 | 197.3 |
Shear Modulus GV3 GPa |
Bulk Modulus KV25 GPa |
Shear Modulus GR1 GPa |
Bulk Modulus KR25 GPa |
Shear Modulus GVRH2 GPa |
Bulk Modulus KVRH25 GPa |
Elastic Anisotropy7.79 |
Poisson's Ratio0.46 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Er2PdAu (mp-983555) | 0.0000 | 0.013 | 3 |
Pr2CdSn (mp-982009) | 0.0000 | 0.019 | 3 |
Sn2BSe (mp-631557) | 0.0000 | 1.055 | 3 |
Ti2TcOs (mp-865876) | 0.0000 | 0.000 | 3 |
TiAlCu2 (mp-4771) | 0.0000 | 0.000 | 3 |
TiFeCoSb (mp-998973) | 0.0000 | 0.186 | 4 |
TiAlFeCo (mp-998980) | 0.0000 | 0.000 | 4 |
TiFeCoGe (mp-1018012) | 0.0000 | 0.028 | 4 |
VFeCoSi (mp-1066609) | 0.0000 | 0.002 | 4 |
VFeCoSb (mp-1066862) | 0.0000 | 0.164 | 4 |
ErPd (mp-851) | 0.0000 | 0.000 | 2 |
YbRu (mp-567116) | 0.0000 | 0.228 | 2 |
PrIn (mp-20023) | 0.0000 | 0.000 | 2 |
ReC (mp-1009731) | 0.0000 | 1.115 | 2 |
ScCu (mp-1169) | 0.0000 | 0.000 | 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 | 0.340 | 1 |
U (mp-108) | 0.0000 | 0.271 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Li_sv |
Final Energy/Atom-1.0691 eV |
Corrected Energy-4.2765 eV
-4.2765 eV = -4.2765 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)