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-0.682 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.036 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. |
Density1.77 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH8S5N2 + H9C6N11 + H4CN2O + CS14 + CuS + C |
Band Gap2.503 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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 |
---|---|---|---|
H22C10O3 (mp-707412) | 0.7250 | 0.347 | 3 |
H4N2O3 (mp-707104) | 0.6686 | 0.170 | 3 |
H13(C5N)2 (mp-605048) | 0.6789 | 0.146 | 3 |
H2NO2 (mp-28349) | 0.7238 | 0.207 | 3 |
H9C8NO2 (mp-998880) | 0.6586 | 0.145 | 4 |
BeH4NF3 (mp-723049) | 0.6526 | 0.077 | 4 |
LiH3CO3 (mp-556503) | 0.6361 | 0.069 | 4 |
B5H12NO12 (mp-703444) | 0.6732 | 0.000 | 4 |
Be2As(HO)9 (mp-720433) | 0.6268 | 0.000 | 4 |
UH16C4(NO3)4 (mp-738654) | 0.6380 | 0.090 | 5 |
BH10C2N5O3 (mp-734069) | 0.5626 | 0.011 | 5 |
AsH8CN3O4 (mp-23666) | 0.6421 | 0.043 | 5 |
TlH12C4Br4N5 (mp-568282) | 0.5805 | 0.135 | 5 |
B3H52C16(NO)12 (mp-699412) | 0.6414 | 0.283 | 5 |
PH15C18INCl2 (mp-601200) | 0.5245 | 0.223 | 6 |
SnH4C2NO4F (mp-561270) | 0.5725 | 0.052 | 6 |
Sn2H10C4N2O9F2 (mp-738663) | 0.5910 | 0.046 | 6 |
PH7CN3O3F (mp-555080) | 0.6098 | 0.013 | 6 |
ZnH12C3S4(N3O2)2 (mp-774708) | 0.5437 | 0.043 | 6 |
H8AuC2S2N4ClO4 (mp-721059) | 0.6193 | 0.403 | 7 |
H16AuC6S2N4ClO4 (mp-705526) | 0.6250 | 0.380 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cu_pv H C S N O |
Final Energy/Atom-5.6611 eV |
Corrected Energy-672.9997 eV
-672.9997 eV = -656.6884 eV (uncorrected energy) - 16.3113 eV (MP Anion Correction)
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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)