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-0.077 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.140 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. |
Density6.03 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFeN + N2 |
Band Gap0.000 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 MauguinPnnm [58] |
Hall-P 2 2n |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sr4Ta2O9 (mp-769268) | 0.6335 | 0.032 | 3 |
Mg3H4O5 (mp-30245) | 0.6375 | 0.014 | 3 |
Sr3WO6 (mp-769810) | 0.6417 | 0.000 | 3 |
Mg2H2O3 (mp-30244) | 0.6159 | 0.020 | 3 |
Mg(HO)2 (mp-30247) | 0.6409 | 0.000 | 3 |
Ca2TeWO6 (mvc-5060) | 0.6515 | 0.263 | 4 |
Na3Mo(OF)3 (mp-18753) | 0.6312 | 0.000 | 4 |
Ca2MnWO6 (mvc-16535) | 0.7312 | 0.021 | 4 |
TiFe(BiO3)2 (mp-560185) | 0.7348 | 0.015 | 4 |
Ca2NiWO6 (mvc-16546) | 0.7070 | 0.102 | 4 |
RhN2 (mp-20304) | 0.2109 | 0.107 | 2 |
RuN2 (mp-607371) | 0.1628 | 0.110 | 2 |
IrN2 (mp-13076) | 0.1509 | 0.200 | 2 |
OsN2 (mp-21264) | 0.1382 | 0.272 | 2 |
CrN2 (mp-1080200) | 0.4168 | 0.151 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Fe_pv N |
Final Energy/Atom-8.2022 eV |
Corrected Energy-49.2133 eV
-49.2133 eV = -49.2133 eV (uncorrected energy)
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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)