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-1.079 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.050 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. |
Density1.76 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToP3H30N7O12 + ZnPH4NO4 + PH8N3O2 + H9C6N11 + Zn2PN3 + C |
Band Gap4.966 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 MauguinFdd2 [43] |
HallF 2 2d |
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 |
---|---|---|---|
H4N2O3 (mp-24834) | 0.5459 | 0.160 | 3 |
H4N2O3 (mp-707104) | 0.5405 | 0.170 | 3 |
H4N2O3 (mp-632734) | 0.6724 | 0.166 | 3 |
H13(C5N)2 (mp-605048) | 0.7241 | 0.146 | 3 |
Mg4N6O19 (mp-779162) | 0.6820 | 0.096 | 3 |
Be2BHO4 (mp-23883) | 0.5901 | 0.000 | 4 |
Sn2PCO6 (mp-559291) | 0.5777 | 0.028 | 4 |
H9C3N3O2 (mp-556151) | 0.5525 | 0.080 | 4 |
LiH2CO3 (mp-644256) | 0.5347 | 0.455 | 4 |
H5CNO2 (mp-555229) | 0.5914 | 0.049 | 4 |
C2F (mp-683965) | 0.7070 | 0.243 | 2 |
HC (mp-995197) | 0.6850 | 0.109 | 2 |
C7F3 (mp-645316) | 0.7027 | 0.259 | 2 |
C37F21 (mp-555948) | 0.7020 | 0.233 | 2 |
ReH6CN3O4 (mp-974606) | 0.4040 | 0.012 | 5 |
H8CS(NO)4 (mp-690771) | 0.4580 | 0.068 | 5 |
Li3TlPCO7 (mp-771334) | 0.5121 | 0.110 | 5 |
H7CSN3O4 (mp-735063) | 0.5279 | 0.034 | 5 |
PH9C2N4O5 (mp-707958) | 0.4820 | 0.017 | 5 |
ZnPH7C2N4O5 (mp-699466) | 0.4131 | 0.018 | 6 |
Li2H12C3SN6O7 (mp-722272) | 0.4390 | 0.000 | 6 |
PH7CN3O3F (mp-555080) | 0.4805 | 0.013 | 6 |
ZnH12C2S2(N3O4)2 (mp-696851) | 0.4131 | 0.020 | 6 |
ZnH12C3S4(N3O2)2 (mp-774708) | 0.4410 | 0.044 | 6 |
H8AuC2S2N4ClO4 (mp-721059) | 0.4832 | 0.405 | 7 |
H16AuC6S2N4ClO4 (mp-705526) | 0.6762 | 0.382 | 7 |
KPH5C2SN3O4 (mp-722316) | 0.6739 | 0.059 | 7 |
PH6C2S2N(ClO2)2 (mp-555563) | 0.7317 | 0.343 | 7 |
NaPH5C2SN3O4 (mp-696989) | 0.6611 | 0.079 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn P H C N O |
Final Energy/Atom-5.8883 eV |
Corrected Energy-373.5004 eV
-373.5004 eV = -365.0729 eV (uncorrected energy) - 8.4275 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)