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-0.159 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.146 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. |
Density1.07 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH3N + H4C + C |
Band Gap3.099 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 MauguinP21/c [14] |
Hall-P 2ybc |
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%)
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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 |
---|---|---|---|
H4C5O2 (mp-995218) | 0.4892 | 0.235 | 3 |
Be(N3O7)2 (mp-30141) | 0.5148 | 0.055 | 3 |
H4N2O3 (mp-707104) | 0.5864 | 0.170 | 3 |
H5(NO)3 (mp-555516) | 0.6578 | 0.283 | 3 |
Mg4N6O19 (mp-779162) | 0.5809 | 0.091 | 3 |
H9C8NO2 (mp-998880) | 0.4955 | 0.145 | 4 |
H7C(NO)3 (mp-557248) | 0.5710 | 0.396 | 4 |
H6CN2O3 (mp-557263) | 0.5638 | 0.375 | 4 |
H5C2NO (mp-697242) | 0.5675 | 0.057 | 4 |
H8C3SeN2 (mp-600366) | 0.5708 | 0.115 | 4 |
HC (mp-995197) | 0.6406 | 0.109 | 2 |
B3H60C16(NO)12 (mp-677715) | 0.6431 | 0.123 | 5 |
HC5N3(OF4)2 (mp-707177) | 0.4771 | 0.049 | 5 |
PH11C(NO2)2 (mp-722382) | 0.6495 | 0.212 | 5 |
TlH12C4Br4N5 (mp-568282) | 0.4041 | 0.135 | 5 |
CuSi2H18C9O2 (mp-698318) | 0.6508 | 0.219 | 5 |
PH15C18INCl2 (mp-601200) | 0.5335 | 0.223 | 6 |
B2H10C2NClO3 (mp-554977) | 0.6184 | 0.158 | 6 |
NaH18C9I(NO)3 (mp-720100) | 0.5141 | 0.612 | 6 |
PH7CN3O3F (mp-555080) | 0.5833 | 0.013 | 6 |
B2H10C2NClO3 (mp-554598) | 0.6109 | 0.158 | 6 |
H8AuC2S2N4ClO4 (mp-721059) | 0.6834 | 0.403 | 7 |
H16AuC6S2N4ClO4 (mp-705526) | 0.6942 | 0.380 | 7 |
PH9C3S2NClO4 (mp-559704) | 0.7155 | 0.339 | 7 |
PH6C2S2N(ClO2)2 (mp-555563) | 0.6253 | 0.343 | 7 |
NaPH5C2SN3O4 (mp-696989) | 0.7397 | 0.078 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: H C N |
Final Energy/Atom-6.1709 eV |
Corrected Energy-1239.9647 eV
Uncorrected energy = -1234.1887 eV
Composition-based energy adjustment (-0.361 eV/atom x 16.0 atoms) = -5.7760 eV
Corrected energy = -1239.9647 eV
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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)