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 / Atom0.266 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.266 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. |
Density3.40 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToC |
Band Gap3.588 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 MauguinCmmm [65] |
Hall-C 2 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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) | 0.2617 | 0.003 | 3 |
Ag2GeSe3 (mp-1096802) | 0.3037 | 0.000 | 3 |
Li2BiO3 (mp-755487) | 0.2498 | 0.091 | 3 |
CuAsSe (mp-574367) | 0.2933 | 0.005 | 3 |
Zn2ReN3 (mp-1029257) | 0.2760 | 0.000 | 3 |
Cd2GaAgS4 (mp-6356) | 0.3586 | 0.000 | 4 |
ZnCu2SiS4 (mp-977414) | 0.3526 | 0.002 | 4 |
Cu4Si2NiS7 (mp-557274) | 0.3528 | 0.024 | 4 |
CdAg2GeS4 (mp-554105) | 0.3267 | 0.003 | 4 |
MnCu2SiS4 (mp-12023) | 0.3414 | 0.000 | 4 |
ZnP2 (mp-2782) | 0.2883 | 0.000 | 2 |
ZnP2 (mp-680550) | 0.3374 | 0.190 | 2 |
ZnP2 (mp-11025) | 0.2881 | 0.000 | 2 |
BC5 (mp-1077743) | 0.3224 | 0.265 | 2 |
ZnP2 (mp-1392) | 0.3234 | 0.004 | 2 |
Sn (mp-949028) | 0.4432 | 0.030 | 1 |
Si (mp-971662) | 0.4419 | 0.064 | 1 |
Si (mp-1079297) | 0.2941 | 0.074 | 1 |
C (mp-1080826) | 0.2543 | 0.299 | 1 |
Si (mp-1095269) | 0.4329 | 0.096 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: C |
Final Energy/Atom-8.9609 eV |
Corrected Energy-71.6872 eV
-71.6872 eV = -71.6872 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)