Final Magnetic Moment1.996 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-0.259 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density8.29 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinF43m [216] |
HallF 4 2 3 |
Point Group43m |
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%)
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 |
---|---|---|---|
Ba2TlZn (mp-984724) | 0.0000 | 0.000 | 3 |
BaCaYb2 (mp-979986) | 0.0000 | 0.037 | 3 |
Sm2TlHg (mp-978807) | 0.0000 | 0.000 | 3 |
Rb2HgAu (mp-975176) | 0.0000 | 0.030 | 3 |
SnIrSe2 (mp-631308) | 0.0000 | 0.959 | 3 |
TiFeCoSi (mp-998971) | 0.0000 | 0.029 | 4 |
TiFeCoGe (mp-1018012) | 0.0000 | 0.028 | 4 |
VFeCoAs (mp-1066006) | 0.0000 | 0.211 | 4 |
VGaFeCo (mp-1066581) | 0.0000 | 0.029 | 4 |
AlVFeCo (mp-1008530) | 0.0000 | 0.029 | 4 |
K3Si (mp-973528) | 0.0000 | 0.333 | 2 |
RbTl3 (mp-975198) | 0.0000 | 0.071 | 2 |
NaCd3 (mp-865077) | 0.0000 | 0.000 | 2 |
Ti3Al (mp-999027) | 0.0000 | 0.120 | 2 |
Ba3Np (mp-1076925) | 0.0000 | 0.681 | 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: V_pv Fe_pv Co Ge_d |
Final Energy/Atom-7.5783 eV |
Corrected Energy-30.3132 eV
Uncorrected energy = -30.3132 eV
Corrected energy = -30.3132 eV
|
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)