Final Magnetic Moment0.001 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-0.905 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.105 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. |
Density5.48 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSr3WN3 + SrN + SrO + SrN2 |
Band Gap0.099 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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 |
---|---|---|---|
Na4V2O7 (mp-648893) | 0.7097 | 0.005 | 3 |
Ca3SiO5 (mp-641754) | 0.7189 | 0.020 | 3 |
Na5VO5 (mp-25160) | 0.7417 | 0.002 | 3 |
Ca51W12N56O3 (mp-578630) | 0.5144 | 0.000 | 4 |
Mg10Ge3(H2O9)2 (mp-560872) | 0.6895 | 0.024 | 4 |
Li2VPO5 (mp-778299) | 0.6814 | 0.158 | 4 |
Sr4MoN4O (mp-19649) | 0.7458 | 0.176 | 4 |
Mg10Si3(H2O9)2 (mp-695890) | 0.7058 | 0.061 | 4 |
LiNiPHO5 (mp-768033) | 0.7048 | 0.155 | 5 |
Li5MnP2(O4F)2 (mp-762699) | 0.6959 | 0.036 | 5 |
Li2MnPO4F (mp-25562) | 0.6876 | 0.360 | 5 |
Li2VPO4F (mp-25630) | 0.7128 | 0.036 | 5 |
Li2TiPO4F (mp-25401) | 0.6649 | 0.322 | 5 |
Li3VCrP2(HO5)2 (mp-767626) | 0.7456 | 0.068 | 6 |
Li3VFeP2(HO5)2 (mp-765312) | 0.7416 | 0.139 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesW: 6.2 eV |
PseudopotentialsVASP PAW: Sr_sv W_pv N O |
Final Energy/Atom-6.2124 eV |
Corrected Energy-813.2246 eV
Uncorrected energy = -757.9076 eV
Composition-based energy adjustment (-0.687 eV/atom x 3.0 atoms) = -2.0610 eV
Composition-based energy adjustment (-4.438 eV/atom x 12.0 atoms) = -53.2560 eV
Corrected energy = -813.2246 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)