Final Magnetic Moment1.993 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom0.658 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom1.115 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. |
Density2.02 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToS7N + PtS2 + N2 |
Band Gap0.225 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 MauguinCmmm [65] |
Hall-C 2 2 |
Point Groupmmm |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
RbCuO2 (mp-7467) | 0.7047 | 0.000 | 3 |
Cu2OF2 (mp-754084) | 0.6435 | 0.021 | 3 |
RbAgO2 (mp-997108) | 0.7069 | 0.007 | 3 |
Cr2OF2 (mp-766796) | 0.6816 | 0.777 | 3 |
CsCuO2 (mp-553310) | 0.5994 | 0.000 | 3 |
K3LiIrO4 (mp-561288) | 0.6832 | 0.002 | 4 |
PdI2 (mp-569017) | 0.7404 | 0.016 | 2 |
NiO2 (mp-715356) | 0.6958 | 0.578 | 2 |
NiO2 (mp-714876) | 0.7344 | 0.578 | 2 |
NiO2 (mp-25599) | 0.6861 | 0.578 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pt S N |
Final Energy/Atom-4.1056 eV |
Corrected Energy-40.6900 eV
Uncorrected energy = -36.9500 eV
Composition-based energy adjustment (-0.503 eV/atom x 6.0 atoms) = -3.0180 eV
Composition-based energy adjustment (-0.361 eV/atom x 2.0 atoms) = -0.7220 eV
Corrected energy = -40.6900 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)