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-1.013 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.452 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. |
Density9.81 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToHf3N4 + N2 |
Band Gap0.660 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] |
---|---|---|---|
C (mp-48) | <0 0 1> | <0 0 1> | 36.7 |
C (mp-48) | <1 1 0> | <1 0 0> | 99.1 |
C (mp-48) | <1 1 1> | <0 0 1> | 321.5 |
C (mp-48) | <1 0 0> | <1 0 0> | 74.3 |
C (mp-48) | <1 0 1> | <1 0 0> | 123.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 174.5 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 211.4 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 229.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 110.2 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 211.4 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 198.2 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 247.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 367.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 173.4 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 123.9 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 147.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 185.0 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 85.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 137.8 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 147.0 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 321.5 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 211.4 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 284.8 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 128.7 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 174.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 321.5 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 198.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 64.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 64.3 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 171.6 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 174.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 82.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 110.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 91.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 211.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 220.5 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 55.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 132.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 192.9 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 128.7 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 185.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 27.6 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 321.5 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 64.3 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 158.5 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 272.5 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 99.1 |
Te2W (mp-22693) | <1 0 1> | <1 0 1> | 105.7 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 229.7 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 248.0 |
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 |
---|---|---|---|
Ba4Ta2O9 (mp-769394) | 0.7475 | 0.080 | 3 |
GaHO2 (mp-625628) | 0.7363 | 0.240 | 3 |
Fe(HO)2 (mp-626689) | 0.7224 | 0.449 | 3 |
K2PtS6 (mp-1079869) | 0.7250 | 0.364 | 3 |
OsN2 (mp-1018851) | 0.3423 | 0.644 | 2 |
IrN2 (mp-1018733) | 0.3894 | 0.734 | 2 |
HfN2 (mp-1009219) | 0.0260 | 0.496 | 2 |
TaN2 (mp-1008762) | 0.2322 | 0.446 | 2 |
IrN2 (mp-1009076) | 0.3789 | 0.774 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hf_pv N |
Final Energy/Atom-9.6338 eV |
Corrected Energy-57.8030 eV
-57.8030 eV = -57.8030 eV (uncorrected energy)
|
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)