Final Magnetic Moment0.030 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 / Atom-0.108 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.361 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. |
Density1.58 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCrN + 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 MauguinR3m [166] |
Hall-R 3 2" |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
InP (mp-20351) | <1 1 1> | <0 0 1> | 189.4 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 189.4 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 189.4 |
C (mp-48) | <0 0 1> | <0 0 1> | 189.4 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 189.4 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 189.4 |
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 |
---|---|---|---|
BePO4 (mp-760410) | 0.2918 | 0.063 | 3 |
AlPO4 (mp-707977) | 0.3768 | 0.010 | 3 |
AlPO4 (mp-541338) | 0.3739 | 0.012 | 3 |
AlPO4 (mp-555941) | 0.3869 | 0.011 | 3 |
AlPO4 (mp-559145) | 0.3823 | 0.013 | 3 |
CsBePO4 (mp-15395) | 0.7427 | 0.000 | 4 |
SiO2 (mp-600003) | 0.1493 | 0.009 | 2 |
BeF2 (mp-559400) | 0.1516 | 0.002 | 2 |
SiO2 (mp-555211) | 0.1378 | 0.011 | 2 |
CeSe2 (mp-1080363) | 0.1598 | 0.524 | 2 |
CeSe2 (mp-1080860) | 0.1507 | 0.525 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cr_pv N |
Final Energy/Atom-8.6273 eV |
Corrected Energy-310.5845 eV
-310.5845 eV = -310.5845 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)