Final Magnetic Moment0.002 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 / Atom0.230 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.240 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. |
Density3.32 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToB13C2 + C |
Band Gap0.000 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 MauguinPmm2 [25] |
HallP 2 2 |
Point Groupmm2 |
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 |
---|---|---|---|
In11Cu9Se20 (mp-677803) | 0.1776 | 0.031 | 3 |
CdGeP2 (mp-3668) | 0.1824 | 0.000 | 3 |
AlAgSe2 (mp-14091) | 0.1825 | 0.000 | 3 |
MgSiAs2 (mp-1016197) | 0.1841 | 0.000 | 3 |
InCuTe2 (mp-22261) | 0.1796 | 0.000 | 3 |
ZnCu2SnTe4 (mp-1079468) | 0.2126 | 0.011 | 4 |
Cu4Si2NiS7 (mp-557274) | 0.1776 | 0.024 | 4 |
MnCu2SnTe4 (mp-1025532) | 0.2137 | 0.000 | 4 |
ZnAg2SnS4 (mp-1079889) | 0.2192 | 0.000 | 4 |
CdCu2GeTe4 (mp-1078909) | 0.2215 | 0.006 | 4 |
BC5 (mp-1077743) | 0.1028 | 0.265 | 2 |
BC7 (mp-1078935) | 0.1967 | 0.208 | 2 |
BC5 (mp-1018649) | 0.2231 | 0.271 | 2 |
BC5 (mp-1077125) | 0.2092 | 0.241 | 2 |
BC5 (mp-1095514) | 0.2196 | 0.295 | 2 |
Sn (mp-949028) | 0.2479 | 0.012 | 1 |
C (mp-611448) | 0.3638 | 0.143 | 1 |
Si (mp-971662) | 0.2480 | 0.062 | 1 |
C (mp-569567) | 0.3619 | 0.144 | 1 |
C (mp-1078845) | 0.3452 | 0.266 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: B C |
Final Energy/Atom-8.6782 eV |
Corrected Energy-69.4259 eV
Uncorrected energy = -69.4259 eV
Corrected energy = -69.4259 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)