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-0.620 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. |
Density4.05 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.908 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 MauguinI41/acd [142] |
HallI 4bw 2aw 1bw |
Point Group4/mmm |
Crystal Systemtetragonal |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
GaGeS4 (mp-675437) | 0.5091 | 0.167 | 3 |
GaPS4 (mp-30979) | 0.6054 | 0.000 | 3 |
GaCuI4 (mp-29403) | 0.3982 | 0.000 | 3 |
AlCuCl4 (mp-28020) | 0.4641 | 0.000 | 3 |
GaCuCl4 (mp-29362) | 0.4490 | 0.000 | 3 |
Cu3P8(S2Cl)3 (mp-559558) | 0.7252 | 0.000 | 4 |
ZnBr2 (mp-647579) | 0.2487 | 0.000 | 2 |
BeI2 (mp-30140) | 0.2231 | 0.004 | 2 |
GeS2 (mp-622213) | 0.2540 | 0.049 | 2 |
BeCl2 (mp-570974) | 0.3295 | 0.009 | 2 |
CeSe2 (mp-1080859) | 0.2391 | 0.505 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn I |
Final Energy/Atom-2.0554 eV |
Corrected Energy-98.6608 eV
-98.6608 eV = -98.6608 eV (uncorrected energy)
|
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)