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-3.569 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.002 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. |
Density1.29 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBeF2 |
Band Gap8.078 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%)
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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
1.44 | -0.00 | 0.00 |
-0.00 | 1.44 | 0.00 |
0.00 | 0.00 | 1.44 |
Dielectric Tensor εij (total) |
||
---|---|---|
2.27 | -0.00 | 0.00 |
-0.00 | 2.27 | 0.00 |
0.00 | 0.00 | 2.33 |
Polycrystalline dielectric constant
εpoly∞
1.44
|
Polycrystalline dielectric constant
εpoly
2.29
|
Refractive Index n1.20 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BePO4 (mp-760410) | 0.2391 | 0.063 | 3 |
AlPO4 (mp-707977) | 0.3537 | 0.010 | 3 |
AlPO4 (mp-541338) | 0.3365 | 0.012 | 3 |
AlPO4 (mp-555941) | 0.3499 | 0.011 | 3 |
AlPO4 (mp-559145) | 0.3434 | 0.013 | 3 |
Cs2MgSi5O12 (mp-1019610) | 0.7347 | 0.000 | 4 |
SiO2 (mp-600098) | 0.0914 | 0.012 | 2 |
SiO2 (mp-17909) | 0.0815 | 0.012 | 2 |
SiO2 (mp-555211) | 0.1053 | 0.011 | 2 |
SiO2 (mp-600032) | 0.0721 | 0.012 | 2 |
CeSe2 (mp-1080863) | 0.0825 | 0.522 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Be_sv F |
Final Energy/Atom-5.7630 eV |
Corrected Energy-207.4676 eV
-207.4676 eV = -207.4676 eV (uncorrected energy)
|
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)