Final Magnetic Moment0.999 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-0.119 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.188 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. |
Density2.70 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRb2CN2 + RbC2N3 + FeN + C + Cu |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 106.4 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 212.7 |
Al (mp-134) | <1 0 0> | <1 0 0> | 212.7 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 106.4 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 184.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 212.7 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 184.2 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 184.2 |
LaF3 (mp-905) | <0 0 1> | <1 1 1> | 184.2 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 212.7 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 150.4 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 184.2 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 150.4 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 184.2 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 212.7 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 106.4 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | 150.4 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <1 1 1> | 184.2 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CsMn(CN)3 (mp-863692) | 0.2790 | 0.024 | 4 |
FeNi2(CN)6 (mp-21498) | 0.5640 | 0.579 | 4 |
FeCu2(CN)6 (mp-22413) | 0.5184 | 0.573 | 4 |
FeCo2(CN)6 (mp-22015) | 0.6218 | 0.504 | 4 |
Li2FeCu(CN)6 (mp-20484) | 0.0308 | 0.429 | 5 |
Cs2LiIr(CN)6 (mp-574653) | 0.0949 | 0.000 | 5 |
Cs2FeNi(CN)6 (mp-571284) | 0.0708 | 0.031 | 5 |
K2FeNi(CN)6 (mp-14083) | 0.0802 | 0.140 | 5 |
Na2FeCu(CN)6 (mp-21259) | 0.0198 | 0.318 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Fe_pv Cu_pv C N |
Final Energy/Atom-7.4697 eV |
Corrected Energy-121.6806 eV
Uncorrected energy = -119.5146 eV
Composition-based energy adjustment (-0.361 eV/atom x 6.0 atoms) = -2.1660 eV
Corrected energy = -121.6806 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)