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 OrderingUnknown |
Formation Energy / Atom-2.259 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density2.32 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.175 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 MauguinFd3 [203] |
HallF 2 2 3 1d |
Point Groupm3 |
Crystal Systemcubic |
sign indicates spin ↑ ↓
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%)
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
FeCoBO4 (mp-540710) | 0.6482 | 0.017 | 4 |
Mg3B(OF)3 (mp-554542) | 0.6425 | 0.000 | 4 |
LiCoCO4 (mp-763148) | 0.6892 | 0.045 | 4 |
LiVCO4 (mp-767565) | 0.6788 | 0.041 | 4 |
LiVBO4 (mp-769715) | 0.5541 | 0.042 | 4 |
Fe2BO4 (mp-505613) | 0.6444 | 0.008 | 3 |
Fe2BO4 (mp-566717) | 0.6013 | 0.015 | 3 |
Be(FeO2)2 (mp-770953) | 0.6513 | 0.071 | 3 |
V5(BO5)2 (mp-772349) | 0.6990 | 0.035 | 3 |
Ba3(BO3)2 (mp-779608) | 0.7462 | 0.049 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points12 |
U Values-- |
PseudopotentialsVASP PAW: C O Na_pv Mg_pv Cl |
Final Energy/Atom-6.1541 eV |
Corrected Energy-336.8659 eV
-336.8659 eV = -320.0109 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction)
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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)