Final Magnetic Moment-21.453 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-0.850 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. |
Density7.84 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.006 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 MauguinP62m [189] |
HallP 6 2 |
Point Group6m2 |
Crystal Systemhexagonal |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 238.1 |
| AlN (mp-661) | <0 0 1> | <1 0 0> | 59.5 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 311.3 |
| AlN (mp-661) | <1 1 0> | <1 0 0> | 267.8 |
| AlN (mp-661) | <1 1 1> | <1 1 0> | 309.3 |
| CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 154.6 |
| GaAs (mp-2534) | <1 1 0> | <1 0 0> | 238.1 |
| GaAs (mp-2534) | <1 1 1> | <1 0 0> | 59.5 |
| BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 154.6 |
| SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 327.4 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 357.1 |
| DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 297.6 |
| DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 309.3 |
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 177.9 |
| InAs (mp-20305) | <1 0 0> | <1 1 0> | 154.6 |
| ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 238.1 |
| GaAs (mp-2534) | <1 0 0> | <1 1 0> | 103.1 |
| BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 222.3 |
| CdS (mp-672) | <0 0 1> | <1 0 0> | 29.8 |
| CdS (mp-672) | <1 0 0> | <1 1 0> | 257.7 |
| CdS (mp-672) | <1 0 1> | <1 1 0> | 257.7 |
| CdS (mp-672) | <1 1 1> | <1 0 0> | 208.3 |
| LiF (mp-1138) | <1 0 0> | <1 0 0> | 119.0 |
| LiF (mp-1138) | <1 1 0> | <1 0 0> | 119.0 |
| LiF (mp-1138) | <1 1 1> | <1 1 0> | 257.7 |
| Te2W (mp-22693) | <0 0 1> | <1 0 0> | 89.3 |
| Te2W (mp-22693) | <0 1 0> | <0 0 1> | 222.3 |
| GaN (mp-804) | <0 0 1> | <1 0 0> | 238.1 |
| GaN (mp-804) | <1 0 0> | <1 0 1> | 267.5 |
| GaN (mp-804) | <1 0 1> | <1 0 0> | 267.8 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 311.3 |
| SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 266.8 |
| YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 89.3 |
| YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 208.3 |
| YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 257.7 |
| TePb (mp-19717) | <1 1 1> | <1 0 0> | 238.1 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 44.5 |
| Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 222.3 |
| Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 222.3 |
| KCl (mp-23193) | <1 0 0> | <1 1 0> | 257.7 |
| InAs (mp-20305) | <1 1 0> | <0 0 1> | 222.3 |
| ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 103.1 |
| ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 59.5 |
| Ag (mp-124) | <1 0 0> | <1 1 0> | 51.5 |
| Ag (mp-124) | <1 1 0> | <1 0 0> | 119.0 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 119.0 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 119.0 |
| KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 257.7 |
| CdS (mp-672) | <1 1 0> | <1 0 0> | 148.8 |
| Te2W (mp-22693) | <1 1 1> | <0 0 1> | 222.3 |
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 |
|---|---|---|---|
| Lu3Mn3Ga2Si (mp-568631) | 0.4762 | 0.069 | 4 |
| Yb3In3Ge2Au (mp-981207) | 0.4914 | 0.000 | 4 |
| Ho3Mn3Ga2Si (mp-567416) | 0.4982 | 0.112 | 4 |
| Er3Mn3Ga2Si (mp-570867) | 0.5034 | 0.102 | 4 |
| Tm3Mn3Ga2Si (mp-570450) | 0.5250 | 0.000 | 4 |
| Cr2As (mp-22064) | 0.4345 | 0.109 | 2 |
| BaCl2 (mp-567680) | 0.4199 | 0.030 | 2 |
| BaI2 (mp-568536) | 0.3518 | 0.006 | 2 |
| CeSe2 (mp-1021484) | 0.4096 | 0.003 | 2 |
| US2 (mp-2849) | 0.4306 | 0.000 | 2 |
| TbAlPd (mp-3197) | 0.0695 | 0.009 | 3 |
| HfFeGe (mp-22191) | 0.1079 | 0.000 | 3 |
| LuAlPd (mp-973629) | 0.1142 | 0.000 | 3 |
| CeAlPd (mp-21158) | 0.1084 | 0.000 | 3 |
| CeGaNi (mp-31492) | 0.1160 | 0.000 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points35 |
U Values-- |
PseudopotentialsVASP PAW: Al Pd Gd |
Final Energy/Atom-8.5234 eV |
Corrected Energy-76.7110 eV
-76.7110 eV = -76.7110 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)