Final Magnetic Moment-2.189 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom-0.225 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. |
Density10.11 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.001 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%)
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| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 290.2 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 331.7 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 124.4 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 124.4 |
| AlN (mp-661) | <1 1 0> | <0 0 1> | 82.9 |
| CdTe (mp-406) | <1 1 0> | <1 0 1> | 190.0 |
| TeO2 (mp-2125) | <0 1 0> | <1 0 1> | 285.0 |
| TeO2 (mp-2125) | <1 0 0> | <1 0 1> | 285.0 |
| TeO2 (mp-2125) | <1 1 1> | <0 0 1> | 207.3 |
| SiC (mp-7631) | <1 0 0> | <0 0 1> | 331.7 |
| MgO (mp-1265) | <1 1 0> | <1 0 1> | 285.0 |
| MgO (mp-1265) | <1 1 1> | <1 0 0> | 256.4 |
| TiO2 (mp-2657) | <1 0 0> | <0 1 1> | 266.9 |
| TiO2 (mp-2657) | <1 1 0> | <0 1 1> | 200.1 |
| Ge3(BiO3)4 (mp-23560) | <1 1 0> | <0 1 0> | 156.8 |
| C (mp-66) | <1 0 0> | <0 0 1> | 124.4 |
| C (mp-66) | <1 1 0> | <0 0 1> | 124.4 |
| C (mp-66) | <1 1 1> | <0 1 0> | 261.3 |
| GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 165.9 |
| GdScO3 (mp-5690) | <1 0 0> | <1 0 1> | 95.0 |
| GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 256.4 |
| Mg (mp-153) | <0 0 1> | <1 1 0> | 200.4 |
| Mg (mp-153) | <1 0 0> | <1 1 0> | 100.2 |
| Mg (mp-153) | <1 0 1> | <0 0 1> | 290.2 |
| LaF3 (mp-905) | <1 0 0> | <0 1 1> | 266.9 |
| InP (mp-20351) | <1 0 0> | <0 0 1> | 207.3 |
| InP (mp-20351) | <1 1 0> | <0 0 1> | 248.8 |
| TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 165.9 |
| TbScO3 (mp-31119) | <1 0 0> | <1 0 1> | 95.0 |
| TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 256.4 |
| Ni (mp-23) | <1 0 0> | <0 0 1> | 124.4 |
| Ni (mp-23) | <1 1 0> | <0 1 0> | 52.3 |
| Ni (mp-23) | <1 1 1> | <0 1 0> | 261.3 |
| InSb (mp-20012) | <1 1 0> | <1 0 1> | 190.0 |
| BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 256.4 |
| BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 207.3 |
| BaTiO3 (mp-5986) | <1 0 1> | <1 0 1> | 95.0 |
| BaTiO3 (mp-5986) | <1 1 0> | <1 0 1> | 95.0 |
| BaTiO3 (mp-5986) | <1 1 1> | <0 1 0> | 313.6 |
| NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 331.7 |
| NdGaO3 (mp-3196) | <1 1 1> | <1 1 0> | 200.4 |
| SiC (mp-11714) | <1 0 0> | <0 1 0> | 156.8 |
| SiC (mp-11714) | <1 1 0> | <0 0 1> | 165.9 |
| SiC (mp-11714) | <1 1 1> | <1 0 0> | 170.9 |
| MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 331.7 |
| MoSe2 (mp-1634) | <1 0 0> | <0 1 1> | 200.1 |
| Ga2O3 (mp-886) | <0 1 0> | <1 0 1> | 285.0 |
| Ga2O3 (mp-886) | <1 0 0> | <1 0 1> | 285.0 |
| Ga2O3 (mp-886) | <1 0 1> | <0 0 1> | 331.7 |
| Ga2O3 (mp-886) | <1 1 0> | <1 0 1> | 285.0 |
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| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| CeCu6 (mp-21708) | 0.2636 | 0.000 | 2 |
| SmCu6 (mp-30699) | 0.2893 | 0.000 | 2 |
| CeCu6 (mp-581942) | 0.2863 | 0.004 | 2 |
| ThCu6 (mp-12834) | 0.2769 | 0.000 | 2 |
| LaCu6 (mp-636256) | 0.2809 | 0.006 | 2 |
| ThInCu5 (mp-21670) | 0.3152 | 0.000 | 3 |
| Sc3(MnGa3)2 (mp-30652) | 0.4284 | 0.000 | 3 |
| CeCu5Sn (mp-637204) | 0.3154 | 0.000 | 3 |
| ThCu5Sn (mp-13413) | 0.3272 | 0.000 | 3 |
| LuNi5Sn (mp-865201) | 0.3467 | 0.000 | 3 |
| Rb (mp-656615) | 0.6399 | 0.009 | 1 |
| Co (mp-669382) | 0.7448 | 0.120 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points12 |
U Values-- |
PseudopotentialsVASP PAW: Cu_pv Ce Au |
Final Energy/Atom-4.4694 eV |
Corrected Energy-125.1434 eV
-125.1434 eV = -125.1434 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)