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-0.854 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.015 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. |
Density1.72 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToKPS3 + KP4N7 |
Band Gap3.546 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 MauguinR3c [167] |
Hall-R 3 2"c |
Point Group3m |
Crystal Systemtrigonal |
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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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
La3B5O12 (mp-779571) | 0.5812 | 0.067 | 3 |
H4C5O2 (mp-995218) | 0.5804 | 0.235 | 3 |
Be(N3O7)2 (mp-30141) | 0.5752 | 0.055 | 3 |
PHN2 (mp-35220) | 0.5694 | 0.002 | 3 |
Mg4N6O19 (mp-779162) | 0.5622 | 0.091 | 3 |
AlP3(NCl3)3 (mp-683949) | 0.5272 | 0.000 | 4 |
KH3C2O3 (mp-643365) | 0.6246 | 0.130 | 4 |
K6Be4C6O19 (mp-555866) | 0.5844 | 0.000 | 4 |
GaP3(NCl3)3 (mp-683966) | 0.5840 | 0.004 | 4 |
AlC3(NCl2)3 (mp-607454) | 0.5424 | 0.000 | 4 |
ZnH8C4(NO3)2 (mp-655017) | 0.6489 | 0.584 | 5 |
TlH12C4Br4N5 (mp-568282) | 0.6876 | 0.135 | 5 |
CSNO2F3 (mp-559873) | 0.6884 | 0.193 | 5 |
ZnH8C4(NO3)2 (mp-601243) | 0.6531 | 0.584 | 5 |
P5H5N6(Cl4O)2 (mp-707469) | 0.6760 | 0.021 | 5 |
GaGe5H6C4NO12 (mp-684743) | 0.5977 | 0.316 | 6 |
B2H10C2NClO3 (mp-554977) | 0.7168 | 0.158 | 6 |
NaH18C9I(NO)3 (mp-720100) | 0.7066 | 0.612 | 6 |
B2H10C2NClO3 (mp-554598) | 0.6836 | 0.158 | 6 |
NaLiSiB3HO8 (mp-558267) | 0.6974 | 0.000 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv P S N |
Final Energy/Atom-5.9593 eV |
Corrected Energy-546.5942 eV
Uncorrected energy = -524.4142 eV
Composition-based energy adjustment (-0.503 eV/atom x 24.0 atoms) = -12.0720 eV
Composition-based energy adjustment (-0.361 eV/atom x 28.0 atoms) = -10.1080 eV
Corrected energy = -546.5942 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)