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-0.829 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. |
Density2.77 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.178 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%)
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| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| AlN (mp-661) | <1 0 1> | <0 0 1> | 254.0 |
| AlN (mp-661) | <1 0 0> | <1 0 0> | 265.3 |
| GaN (mp-804) | <1 0 1> | <1 0 0> | 265.3 |
| DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 254.0 |
| DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 254.0 |
| YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 265.3 |
| YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 140.9 |
| LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 257.9 |
| LiGaO2 (mp-5854) | <1 1 0> | <1 0 1> | 140.9 |
| TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 254.0 |
| TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 265.3 |
| GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 254.0 |
| GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 254.0 |
| Mg (mp-153) | <1 0 1> | <1 0 0> | 265.3 |
| TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 254.0 |
| TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 254.0 |
| BaTiO3 (mp-5986) | <1 1 1> | <1 0 -1> | 201.2 |
| SiC (mp-11714) | <0 0 1> | <0 1 0> | 257.9 |
| Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 254.0 |
| CdS (mp-672) | <1 1 0> | <1 0 -1> | 100.6 |
| YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 140.9 |
| SiC (mp-7631) | <0 0 1> | <0 1 0> | 257.9 |
| LiTaO3 (mp-3666) | <0 0 1> | <0 1 0> | 257.9 |
| C (mp-66) | <1 0 0> | <0 0 1> | 254.0 |
| LaF3 (mp-905) | <1 0 0> | <0 0 1> | 169.3 |
| LaF3 (mp-905) | <1 0 1> | <1 0 1> | 140.9 |
| BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 254.0 |
| NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 254.0 |
| SiC (mp-11714) | <1 0 0> | <1 1 0> | 156.4 |
| NaCl (mp-22862) | <1 0 0> | <0 0 1> | 254.0 |
| ZrO2 (mp-2858) | <1 0 0> | <0 1 0> | 257.9 |
| ZrO2 (mp-2858) | <1 1 1> | <0 0 1> | 254.0 |
| YAlO3 (mp-3792) | <0 0 1> | <0 1 0> | 257.9 |
| YAlO3 (mp-3792) | <0 1 0> | <1 0 0> | 265.3 |
| YAlO3 (mp-3792) | <1 0 0> | <1 0 -1> | 201.2 |
| YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 169.3 |
| YAlO3 (mp-3792) | <1 1 1> | <0 0 1> | 254.0 |
| CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 265.3 |
| CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 88.4 |
| CsI (mp-614603) | <1 0 0> | <0 0 1> | 254.0 |
| ZnO (mp-2133) | <1 1 1> | <0 0 1> | 254.0 |
| SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 254.0 |
| SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 254.0 |
| LiAlO2 (mp-3427) | <1 1 0> | <1 0 1> | 140.9 |
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 |
|---|---|---|---|
| CaAgAsO5 (mvc-5380) | 0.5325 | 0.079 | 4 |
| TlBi(PSe3)2 (mp-567864) | 0.3858 | 0.000 | 4 |
| TlBi(PSe3)2 (mp-567917) | 0.4984 | 0.001 | 4 |
| NaEr(PS3)2 (mp-12384) | 0.5061 | 0.000 | 4 |
| KBi(PSe3)2 (mp-569435) | 0.4108 | 0.000 | 4 |
| In5Br7 (mp-568546) | 0.7414 | 0.005 | 2 |
| GaBr2 (mp-650841) | 0.6779 | 0.010 | 2 |
| Bi2(PSe3)3 (mp-569308) | 0.4892 | 0.004 | 3 |
| SnPS3 (mp-13923) | 0.5567 | 0.000 | 3 |
| Ge(PbS2)2 (mp-560370) | 0.5523 | 0.000 | 3 |
| SnPSe3 (mp-570370) | 0.4772 | 0.000 | 3 |
| SnPSe3 (mp-5706) | 0.4972 | 0.003 | 3 |
| Sr2AlCu2NiO7 (mvc-864) | 0.7358 | 0.135 | 5 |
| Sr2AlV2GaO7 (mvc-350) | 0.7337 | 0.334 | 5 |
| PH9C3Br3N (mp-24283) | 0.7126 | 0.135 | 5 |
| HgH10C3I3N (mp-569533) | 0.7428 | 0.064 | 5 |
| Hg2H12C4I5N (mp-605752) | 0.7294 | 0.076 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points8 |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Sb P S |
Final Energy/Atom-4.5326 eV |
Corrected Energy-197.2256 eV
-197.2256 eV = -181.3025 eV (uncorrected energy) - 15.9230 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)