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-0.734 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. |
Density6.58 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.061 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] |
|---|---|---|---|
| BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 171.1 |
| KCl (mp-23193) | <1 1 0> | <0 1 0> | 114.7 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 253.9 |
| YVO4 (mp-19133) | <1 0 0> | <1 0 -1> | 186.5 |
| LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 126.9 |
| Al (mp-134) | <1 1 0> | <0 0 1> | 253.9 |
| LiTaO3 (mp-3666) | <1 1 0> | <0 0 1> | 126.9 |
| MgO (mp-1265) | <1 1 0> | <0 1 0> | 229.4 |
| TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 114.7 |
| SiC (mp-8062) | <1 0 0> | <0 1 0> | 114.7 |
| Ni (mp-23) | <1 1 1> | <0 1 1> | 171.1 |
| LiAlO2 (mp-3427) | <1 1 0> | <1 0 -1> | 186.5 |
| Al2O3 (mp-1143) | <1 0 0> | <1 0 -1> | 186.5 |
| SiC (mp-11714) | <1 0 1> | <0 1 0> | 229.4 |
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 |
|---|---|---|---|
| Pr4Ge7 (mp-867190) | 0.5457 | 0.000 | 2 |
| Ho10Si17 (mp-569851) | 0.5358 | 0.000 | 2 |
| Dy10Si17 (mp-569825) | 0.5217 | 0.000 | 2 |
| Yb3Ge8 (mp-570278) | 0.6655 | 0.000 | 2 |
| Nd4Ge7 (mp-29778) | 0.5693 | 0.000 | 2 |
| Rb3GaP2 (mp-29363) | 0.6885 | 0.000 | 3 |
| YbCoB4 (mp-22622) | 0.7161 | 0.000 | 3 |
| Ba5Al2Ge7 (mp-570390) | 0.6446 | 0.000 | 3 |
| TlCu3Se2 (mp-8800) | 0.7018 | 0.017 | 3 |
| La5Al3Ni2 (mp-569071) | 0.7129 | 0.000 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points6 |
U Values-- |
PseudopotentialsVASP PAW: La Ge_d |
Final Energy/Atom-5.4636 eV |
Corrected Energy-371.5256 eV
-371.5256 eV = -371.5256 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)