Final Magnetic Moment-0.000 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-0.186 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.110 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. |
Density8.58 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLu4C7 + C |
Band Gap0.000 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 MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
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] |
|---|---|---|---|
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 114.4 |
| CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 324.0 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 63.6 |
| GaAs (mp-2534) | <1 1 0> | <1 1 1> | 231.6 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 165.3 |
| BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 225.6 |
| BaF2 (mp-1029) | <1 1 1> | <1 1 0> | 274.9 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 165.3 |
| GaN (mp-804) | <1 0 0> | <1 1 0> | 183.3 |
| GaN (mp-804) | <1 0 1> | <1 0 0> | 129.6 |
| GaN (mp-804) | <1 1 0> | <1 0 1> | 275.7 |
| GaN (mp-804) | <1 1 1> | <1 0 0> | 151.2 |
| LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 330.9 |
| SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 213.8 |
| LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 213.8 |
| SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 198.5 |
| SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 172.8 |
| SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 190.7 |
| SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 259.2 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 165.3 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 165.3 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 178.0 |
| AlN (mp-661) | <1 0 1> | <1 0 0> | 129.6 |
| AlN (mp-661) | <1 1 0> | <1 1 0> | 213.8 |
| AlN (mp-661) | <1 1 1> | <0 0 1> | 114.4 |
| InAs (mp-20305) | <1 0 0> | <1 0 0> | 151.2 |
| InAs (mp-20305) | <1 1 0> | <1 0 0> | 108.0 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 275.7 |
| DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 125.3 |
| DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 228.9 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 63.6 |
| ZnSe (mp-1190) | <1 1 0> | <1 1 1> | 231.6 |
| DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 317.9 |
| DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 63.6 |
| DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 280.8 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 63.6 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 216.0 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 203.5 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 76.3 |
| CdS (mp-672) | <1 0 0> | <1 0 1> | 150.4 |
| CdS (mp-672) | <1 0 1> | <0 0 1> | 292.5 |
| CdS (mp-672) | <1 1 0> | <1 0 1> | 50.1 |
| CdS (mp-672) | <1 1 1> | <1 0 1> | 50.1 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 63.6 |
| LiF (mp-1138) | <1 1 0> | <1 0 0> | 216.0 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 203.5 |
| Te2W (mp-22693) | <0 0 1> | <0 0 1> | 89.0 |
| Te2W (mp-22693) | <0 1 0> | <1 0 0> | 108.0 |
| Te2W (mp-22693) | <0 1 1> | <1 0 1> | 175.5 |
| YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 50.1 |
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Run TypeGGA |
Energy Cutoff520 eV |
# of K-points59 |
U Values-- |
PseudopotentialsVASP PAW: C Lu_3 |
Final Energy/Atom-7.8454 eV |
Corrected Energy-23.5362 eV
-23.5362 eV = -23.5362 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)