Final Magnetic Moment0.000 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-0.387 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.003 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. |
Density1.74 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNaN3 |
Band Gap4.275 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 MauguinR3m [160] |
HallR 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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 |
---|---|---|---|
MnCN2 (mp-12335) | 0.2112 | 0.062 | 3 |
CaCN2 (mp-4124) | 0.1334 | 0.000 | 3 |
CdCN2 (mp-10969) | 0.1523 | 0.000 | 3 |
NaHF2 (mp-27837) | 0.1463 | 0.000 | 3 |
SrCN2 (mp-12317) | 0.2021 | 0.000 | 3 |
NaCNO (mp-546500) | 0.1285 | 0.000 | 4 |
NaAg(CN)2 (mp-568422) | 0.4717 | 0.219 | 4 |
NaCSN (mp-6633) | 0.6526 | 0.000 | 4 |
KAg(CN)2 (mp-582994) | 0.5840 | 0.193 | 4 |
KAu(CN)2 (mp-672348) | 0.5891 | 0.121 | 4 |
NaN3 (mp-22003) | 0.2298 | 0.001 | 2 |
NaN3 (mp-570538) | 0.3008 | 0.001 | 2 |
NaN3 (mp-1064952) | 0.2643 | 0.000 | 2 |
LiN3 (mp-2659) | 0.3058 | 0.000 | 2 |
Sr2LiCBr3N2 (mp-569782) | 0.6600 | 0.000 | 5 |
LiEu2CBr3N2 (mp-568863) | 0.6687 | 0.000 | 5 |
K2NaAg3(CN)6 (mp-6855) | 0.6736 | 0.209 | 5 |
Cs2RbFe(CN)6 (mp-505661) | 0.7487 | 0.101 | 5 |
AgSbH2C2(NF3)2 (mp-690698) | 0.7341 | 0.160 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv N |
Final Energy/Atom-6.6790 eV |
Corrected Energy-26.7161 eV
-26.7161 eV = -26.7161 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)