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 OrderingNM |
Formation Energy / Atom-0.573 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. |
Density7.03 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 178.9 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 119.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 108.5 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 238.6 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 298.2 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 328.1 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 234.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 180.8 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 89.5 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 315.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 253.1 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 89.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 119.3 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 281.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 36.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 208.8 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 149.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 180.8 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 253.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 253.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 328.1 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 268.4 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 328.1 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 206.6 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 59.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 180.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 180.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 328.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 89.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 315.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 1> | 63.1 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 208.8 |
InAs (mp-20305) | <1 0 0> | <1 1 1> | 315.3 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 328.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 253.1 |
ZnSe (mp-1190) | <1 0 0> | <1 1 1> | 63.1 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 89.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 253.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 89.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 108.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 108.5 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 206.6 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 298.2 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 208.8 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 89.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 253.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 89.5 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 281.2 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 298.2 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 208.8 |
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 |
---|---|---|---|
SrMg6Si (mp-1099336) | 0.4758 | 0.228 | 3 |
CaZn3 (mp-1039262) | 0.0454 | 0.062 | 2 |
PmAl3 (mp-862980) | 0.0364 | 0.000 | 2 |
PmGa3 (mp-863682) | 0.0549 | 0.000 | 2 |
ThGa3 (mp-865450) | 0.0046 | 0.000 | 2 |
SmAl3 (mp-867870) | 0.0484 | 0.000 | 2 |
Mn (mp-542909) | 0.7266 | 0.055 | 1 |
W (mp-1065340) | 0.7363 | 0.491 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nd_3 Ga_d |
Final Energy/Atom-4.0362 eV |
Corrected Energy-32.2892 eV
-32.2892 eV = -32.2892 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)