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-0.253 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. |
Density7.15 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.958 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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] |
|---|---|---|---|
| BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 197.6 |
| CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 218.6 |
| DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 218.6 |
| BN (mp-984) | <1 0 0> | <0 1 1> | 155.0 |
| LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 218.6 |
| LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 218.6 |
| GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 218.6 |
| GaP (mp-2490) | <1 1 0> | <0 0 1> | 218.6 |
| TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 218.6 |
| Ni (mp-23) | <1 0 0> | <1 0 0> | 197.6 |
| NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 218.6 |
| NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 218.6 |
| Si (mp-149) | <1 1 0> | <0 0 1> | 218.6 |
| WS2 (mp-224) | <1 0 0> | <0 0 1> | 218.6 |
| C (mp-48) | <1 0 0> | <0 1 1> | 155.0 |
| C (mp-48) | <1 0 1> | <0 1 0> | 219.9 |
| MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 218.6 |
| SrTiO3 (mp-4651) | <1 0 0> | <0 0 1> | 218.6 |
| CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 218.6 |
| MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 197.6 |
| ZnO (mp-2133) | <1 0 1> | <0 0 1> | 218.6 |
| CaF2 (mp-2741) | <1 1 0> | <0 0 1> | 218.6 |
| Fe2O3 (mp-24972) | <1 0 0> | <0 0 1> | 218.6 |
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 |
|---|---|---|---|
| Dy5Bi3 (mp-31464) | 0.5978 | 0.000 | 2 |
| Cr12P7 (mp-505626) | 0.5144 | 0.032 | 2 |
| Er5Bi3 (mp-31466) | 0.6165 | 0.000 | 2 |
| Y5Bi3 (mp-624187) | 0.6090 | 0.000 | 2 |
| Tb5Bi3 (mp-31463) | 0.5935 | 0.000 | 2 |
| Zr2Si4Ru3 (mp-510274) | 0.5821 | 0.000 | 3 |
| Ba3(LiSn2)4 (mp-30254) | 0.5923 | 0.000 | 3 |
| Zr3NiSb7 (mp-22174) | 0.5595 | 0.003 | 3 |
| V6Cu5Te12 (mp-695001) | 0.5581 | 0.354 | 3 |
| Ti2(Mo3Se4)5 (mp-685942) | 0.5858 | 0.032 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points4 |
U Values-- |
PseudopotentialsVASP PAW: Ag Te Cl |
Final Energy/Atom-2.9649 eV |
Corrected Energy-189.7540 eV
-189.7540 eV = -189.7540 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)