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 / Atom0.997 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.997 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. |
Density1.59 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToC |
Band Gap2.704 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 MauguinI4/mmm [139] |
Hall-I 4 2 |
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%)
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 |
---|---|---|---|
Ag3AuS2 (mp-34460) | 0.6164 | 0.000 | 3 |
Be(CN)2 (mp-35687) | 0.7020 | 0.226 | 3 |
Zn(CN)2 (mp-35751) | 0.6765 | 0.254 | 3 |
AlPO4 (mp-545974) | 0.6512 | 0.011 | 3 |
Mg2ZnN2 (mp-1029265) | 0.7098 | 1.954 | 3 |
CuCSN (mp-553972) | 0.7395 | 0.170 | 4 |
SiO2 (mp-559605) | 0.6264 | 0.233 | 2 |
CrN2 (mp-1015780) | 0.6651 | 0.340 | 2 |
CeSe2 (mp-1080296) | 0.6395 | 0.539 | 2 |
CeSe2 (mp-1080304) | 0.6770 | 0.547 | 2 |
CeSe2 (mp-1080351) | 0.5105 | 0.538 | 2 |
C (mp-1095534) | 0.5271 | 1.121 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: C |
Final Energy/Atom-8.2299 eV |
Corrected Energy-98.7587 eV
Uncorrected energy = -98.7587 eV
Corrected energy = -98.7587 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)