Final Magnetic Moment0.007 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-0.308 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. |
Density4.13 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.137 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 MauguinP43n [218] |
HallP 4n 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%)
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
GdMnGe (mp-613677) | 0.4723 | 0.176 | 3 |
LiCuS (mp-766467) | 0.5510 | 0.040 | 3 |
MnCuAs (mp-20107) | 0.5369 | 0.192 | 3 |
MnCuP (mp-20203) | 0.5091 | 0.255 | 3 |
Ba2LaI7 (mp-755770) | 0.5122 | 0.064 | 3 |
LiYb2InGe2 (mp-977355) | 0.6499 | 0.000 | 4 |
Sr2LiInGe2 (mp-571617) | 0.6286 | 0.000 | 4 |
LiCa2InGe2 (mp-570850) | 0.6463 | 0.000 | 4 |
KSi (mp-1217) | 0.1743 | 0.000 | 2 |
RbSi (mp-1074) | 0.2723 | 0.000 | 2 |
KGe (mp-2146) | 0.0808 | 0.041 | 2 |
RbGe (mp-1888) | 0.1443 | 0.038 | 2 |
CsGe (mp-1273) | 0.2361 | 0.031 | 2 |
Rb (mp-640416) | 0.7461 | 0.057 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Sn_d |
Final Energy/Atom-2.7601 eV |
Corrected Energy-176.6475 eV
-176.6475 eV = -176.6475 eV (uncorrected energy)
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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)