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 OrderingNon-magnetic |
Formation Energy / Atom-0.127 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.315 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. |
Density1.95 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCrN + N2 |
Band Gap0.032 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 MauguinCmcm [63] |
Hall-C 2c 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%)
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| KCl (mp-23193) | <1 1 1> | <0 1 0> | 146.1 |
| TePb (mp-19717) | <1 1 1> | <0 1 0> | 146.1 |
| CdTe (mp-406) | <1 1 1> | <0 1 0> | 146.1 |
| YAlO3 (mp-3792) | <0 1 1> | <0 1 0> | 146.1 |
| YAlO3 (mp-3792) | <1 0 1> | <0 1 0> | 146.1 |
| MgF2 (mp-1249) | <1 0 0> | <0 1 0> | 146.1 |
| InSb (mp-20012) | <1 1 1> | <0 1 0> | 146.1 |
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 |
|---|---|---|---|
| CsMgPO4 (mp-18329) | 0.6355 | 0.000 | 4 |
| CsLiSO4 (mp-6597) | 0.6289 | 0.003 | 4 |
| CsBePO4 (mp-15395) | 0.4141 | 0.000 | 4 |
| ReH4NO4 (mp-24128) | 0.6439 | 0.000 | 4 |
| CsAlSiO4 (mp-561457) | 0.5430 | 0.000 | 4 |
| SiO2 (mp-560809) | 0.1766 | 0.011 | 2 |
| SiO2 (mp-555891) | 0.1554 | 0.008 | 2 |
| SiO2 (mp-554543) | 0.1874 | 0.013 | 2 |
| SiO2 (mp-8602) | 0.1760 | 0.010 | 2 |
| SiO2 (mp-559313) | 0.1764 | 0.009 | 2 |
| AlPO4 (mp-5724) | 0.3748 | 0.003 | 3 |
| AlPO4 (mp-37990) | 0.2635 | 0.013 | 3 |
| AlPO4 (mp-557842) | 0.2020 | 0.011 | 3 |
| AlPO4 (mp-675254) | 0.1835 | 0.011 | 3 |
| AlPO4 (mp-5859) | 0.2774 | 0.011 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points4 |
U Values-- |
PseudopotentialsVASP PAW: Cr_pv N |
Final Energy/Atom-8.6412 eV |
Corrected Energy-622.1663 eV
-622.1663 eV = -622.1663 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)