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-2.811 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. |
Density4.05 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.179 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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.89 | -0.00 | -0.04 |
-0.00 | 2.99 | -0.00 |
-0.04 | -0.00 | 2.98 |
Dielectric Tensor εij (total) |
||
---|---|---|
8.80 | -0.00 | -0.06 |
-0.00 | 12.33 | -0.00 |
-0.06 | -0.00 | 7.79 |
Polycrystalline dielectric constant
εpoly∞
2.95
|
Polycrystalline dielectric constant
εpoly
9.64
|
Refractive Index n1.72 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
RbCr3O8 (mp-31753) | 0.2489 | 0.000 | 3 |
TlCr3O8 (mp-565782) | 0.3765 | 0.000 | 3 |
KCr3O8 (mp-19335) | 0.3303 | 0.000 | 3 |
BaMo(PO4)2 (mp-567167) | 0.2791 | 0.037 | 4 |
BaHf(PO4)2 (mp-545548) | 0.3614 | 0.000 | 4 |
BaZr(PO4)2 (mp-556139) | 0.3515 | 0.000 | 4 |
KCr2FeO8 (mp-566012) | 0.2692 | 0.000 | 4 |
KFe(SO4)2 (mp-24943) | 0.2342 | 0.000 | 4 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Ge_d P O |
Final Energy/Atom-7.0884 eV |
Corrected Energy-90.6785 eV
-90.6785 eV = -85.0602 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)
|
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)