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 OrderingNon-magnetic |
Formation Energy / Atom-2.236 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.007 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. |
Density2.05 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMgBHO3 + KB5(H2O3)4 + KB5O8 + B(HO)3 |
Band Gap5.277 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/c [15] |
Hall-C 2yc |
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] |
|---|---|---|---|
| GaN (mp-804) | <0 0 1> | <1 0 0> | 126.1 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 252.1 |
| InAs (mp-20305) | <1 1 0> | <0 0 1> | 159.3 |
| KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 252.1 |
| CdS (mp-672) | <0 0 1> | <1 0 -1> | 185.1 |
| Al (mp-134) | <1 1 1> | <1 0 0> | 252.1 |
| PbS (mp-21276) | <1 1 0> | <1 0 0> | 252.1 |
| PbS (mp-21276) | <1 1 1> | <1 0 0> | 126.1 |
| InP (mp-20351) | <1 1 0> | <1 0 0> | 252.1 |
| Ni (mp-23) | <1 1 1> | <1 0 0> | 126.1 |
| InP (mp-20351) | <1 1 1> | <1 0 0> | 126.1 |
| WSe2 (mp-1821) | <1 1 0> | <1 0 0> | 252.1 |
| WSe2 (mp-1821) | <1 1 1> | <1 0 0> | 252.1 |
| CaCO3 (mp-3953) | <1 0 0> | <1 0 0> | 252.1 |
| C (mp-48) | <0 0 1> | <1 0 0> | 126.1 |
| WSe2 (mp-1821) | <1 0 0> | <1 0 0> | 252.1 |
| ZnO (mp-2133) | <0 0 1> | <1 0 0> | 252.1 |
| ZnTe (mp-2176) | <1 1 0> | <0 0 1> | 159.3 |
| GaTe (mp-542812) | <1 0 -1> | <0 0 1> | 159.3 |
| Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 159.3 |
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| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| NiB6(H8O9)2 (mp-743612) | 0.4409 | 0.015 | 4 |
| MgB3H15O13 (mp-706339) | 0.5421 | 0.016 | 4 |
| MgB4(H9O8)2 (mp-540731) | 0.5390 | 0.009 | 4 |
| Al2H16S3O20 (mp-850293) | 0.6284 | 0.000 | 4 |
| NiP2H2O7 (mp-746672) | 0.6120 | 0.000 | 4 |
| As3(HO2)5 (mp-27404) | 0.7305 | 0.000 | 3 |
| K2MgB12(H2O3)10 (mp-541566) | 0.4031 | 0.007 | 5 |
| KMg2B12H19O30 (mp-707790) | 0.3001 | 0.007 | 5 |
| TeP4H26(NO5)4 (mp-722988) | 0.5474 | 0.034 | 5 |
| CoB12H28(NO15)2 (mp-735475) | 0.4792 | 0.006 | 5 |
| Rb2CoB12(H2O3)10 (mp-775575) | 0.3972 | 0.008 | 5 |
| GaH20C2S2NO14 (mp-556589) | 0.6424 | 0.065 | 6 |
| AlH20C2S2NO14 (mp-708992) | 0.7275 | 0.056 | 6 |
| GaH20C2S2NO14 (mp-554951) | 0.6984 | 0.061 | 6 |
| NiH24C2S2(N3O7)2 (mp-744811) | 0.5752 | 0.035 | 6 |
| MgP2H20C4(N2O3)4 (mp-504807) | 0.6304 | 0.022 | 6 |
| K2NaCa2TiSi7HO20 (mp-720410) | 0.7103 | 0.000 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points3 |
U Values-- |
PseudopotentialsVASP PAW: K_sv Mg_pv B H O |
Final Energy/Atom-6.5010 eV |
Corrected Energy-874.2595 eV
-874.2595 eV = -832.1221 eV (uncorrected energy) - 42.1374 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)