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 / Atom0.299 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.299 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. |
Density3.34 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToC |
Band Gap3.541 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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
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 |
---|---|---|---|
GaAgS2 (mp-556916) | 0.3004 | 0.003 | 3 |
Li2BiO3 (mp-755487) | 0.2224 | 0.093 | 3 |
Fe2CuS3 (mp-603934) | 0.2381 | 0.474 | 3 |
Zn2ReN3 (mp-1029257) | 0.2453 | 0.000 | 3 |
ZnGeN2 (mp-1029779) | 0.2924 | 0.069 | 3 |
Li2AlFeO4 (mp-770698) | 0.3790 | 0.097 | 4 |
Li2AlVO4 (mp-770183) | 0.3798 | 0.153 | 4 |
CdAg2GeS4 (mp-554105) | 0.3642 | 0.003 | 4 |
Na2CdSnS4 (mp-561075) | 0.3772 | 0.000 | 4 |
Cu2HgGeS4 (mp-10952) | 0.3911 | 0.000 | 4 |
ZnP2 (mp-2782) | 0.3164 | 0.000 | 2 |
BeO (mp-7599) | 0.3123 | 0.012 | 2 |
ZnP2 (mp-680550) | 0.3380 | 0.190 | 2 |
ZnP2 (mp-11025) | 0.3163 | 0.000 | 2 |
BN (mp-13151) | 0.3257 | 0.179 | 2 |
Si (mp-999200) | 0.4186 | 0.101 | 1 |
Si (mp-1079297) | 0.1152 | 0.072 | 1 |
C (mp-1008395) | 0.4153 | 0.333 | 1 |
C (mp-1078845) | 0.2543 | 0.266 | 1 |
Si (mp-1095269) | 0.2977 | 0.094 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: C |
Final Energy/Atom-8.9277 eV |
Corrected Energy-71.4220 eV
Uncorrected energy = -71.4220 eV
Corrected energy = -71.4220 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)