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 / Atom0.134 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.134 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. |
Density7.76 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH2 + Ag |
Band Gap0.898 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 MauguinP63mc [186] |
HallP 6c 2c |
Point Group6mm |
Crystal Systemhexagonal |
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 |
---|---|---|---|
BeSiN2 (mp-7913) | 0.1034 | 0.000 | 3 |
LiInSe2 (mp-20310) | 0.1349 | 0.001 | 3 |
MgSnN2 (mp-1029791) | 0.0666 | 0.000 | 3 |
ZnSnN2 (mp-1029469) | 0.0955 | 0.000 | 3 |
Zn2SbN3 (mp-1029334) | 0.1412 | 0.004 | 3 |
LiCo7O7F (mp-764039) | 0.2387 | 0.061 | 4 |
LiCo5O5F (mp-764225) | 0.2714 | 0.069 | 4 |
Li2ZnSnS4 (mp-555186) | 0.2046 | 0.000 | 4 |
ZnGaNO (mp-558481) | 0.2624 | 0.058 | 4 |
ZnGa3N3O (mp-555777) | 0.2886 | 0.025 | 4 |
CuH (mp-24093) | 0.0044 | 0.062 | 2 |
MnS (mp-2562) | 0.0116 | 0.810 | 2 |
InN (mp-22205) | 0.0208 | 0.000 | 2 |
AgI (mp-22894) | 0.0177 | 0.001 | 2 |
ZnO (mp-2133) | 0.0158 | 0.000 | 2 |
Ge (mp-1007760) | 0.1369 | 0.121 | 1 |
Si (mp-165) | 0.1438 | 0.011 | 1 |
C (mp-611426) | 0.3034 | 0.146 | 1 |
C (mp-47) | 0.1505 | 0.162 | 1 |
Ge (mp-1091415) | 0.3091 | 0.008 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ag H |
Final Energy/Atom-2.9022 eV |
Corrected Energy-11.9670 eV
Uncorrected energy = -11.6090 eV
Composition-based energy adjustment (-0.179 eV/atom x 2.0 atoms) = -0.3580 eV
Corrected energy = -11.9670 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)