Final Magnetic Moment0.012 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-0.168 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.005 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. |
Density0.93 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToB5H7 + B9H11 |
Band Gap3.410 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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] |
|---|---|---|---|
| SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 159.4 |
| GaN (mp-804) | <1 0 0> | <0 1 0> | 221.2 |
| Te2W (mp-22693) | <1 1 0> | <0 0 1> | 114.8 |
| YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 229.7 |
| BN (mp-984) | <1 0 0> | <0 0 1> | 114.8 |
| LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 110.6 |
| Ga2O3 (mp-886) | <1 0 1> | <0 0 1> | 229.7 |
| C (mp-48) | <1 0 0> | <0 0 1> | 114.8 |
| YAlO3 (mp-3792) | <0 0 1> | <0 1 0> | 110.6 |
| YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 114.8 |
| CdWO4 (mp-19387) | <0 1 0> | <0 1 1> | 159.4 |
| MgO (mp-1265) | <1 1 0> | <0 0 1> | 229.7 |
| MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 229.7 |
| ZnO (mp-2133) | <1 0 0> | <0 0 1> | 229.7 |
| SiC (mp-11714) | <1 0 1> | <0 1 0> | 221.2 |
| LiAlO2 (mp-3427) | <1 1 0> | <0 0 1> | 229.7 |
| ZrO2 (mp-2858) | <1 1 -1> | <0 0 1> | 229.7 |
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 |
|---|---|---|---|
| B5PH4Cl (mp-758806) | 0.5764 | 0.026 | 4 |
| NiB18(H11C2)2 (mp-705569) | 0.5975 | 0.108 | 4 |
| CsB10H13C (mp-759303) | 0.6602 | 0.053 | 4 |
| B3H5 (mp-569405) | 0.5345 | 0.012 | 2 |
| B10H13 (mp-29292) | 0.3397 | 0.005 | 2 |
| B9H11 (mp-706937) | 0.4758 | 0.002 | 2 |
| B9H11 (mp-29654) | 0.4865 | 0.000 | 2 |
| B4H5 (mp-27798) | 0.4315 | 0.013 | 2 |
| CsB9H14 (mp-27590) | 0.5313 | 0.064 | 3 |
| B10H13I (mp-31003) | 0.3575 | 0.000 | 3 |
| B9H11C2 (mp-28052) | 0.5880 | 0.037 | 3 |
| B20H26O (mp-28092) | 0.5751 | 0.204 | 3 |
| B5H6Br (mp-30977) | 0.5022 | 0.000 | 3 |
| B6H10C2SBr (mp-849797) | 0.6387 | 0.000 | 5 |
| B10H13CSN (mp-720401) | 0.7149 | 0.174 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points2 |
U Values-- |
PseudopotentialsVASP PAW: B H |
Final Energy/Atom-4.9026 eV |
Corrected Energy-902.0829 eV
-902.0829 eV = -902.0829 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)