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 / Atom1.335 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom1.335 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. |
Density15.78 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToN2 + Ir |
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 MauguinP6m2 [187] |
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] |
---|---|---|---|
C (mp-48) | <0 0 1> | <0 0 1> | 20.5 |
C (mp-48) | <1 0 0> | <0 0 1> | 75.2 |
C (mp-48) | <1 0 1> | <1 1 0> | 77.2 |
C (mp-48) | <1 1 0> | <1 0 0> | 133.8 |
C (mp-48) | <1 1 1> | <1 0 0> | 133.8 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 171.0 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 294.0 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 1> | 224.7 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 160.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 196.2 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 213.5 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 212.0 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 142.7 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 102.6 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 178.3 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 54.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 44.9 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 146.1 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 196.2 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 213.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 191.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 160.5 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 44.9 |
ZnSe (mp-1190) | <1 1 1> | <1 0 1> | 56.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 82.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 67.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 27.4 |
InP (mp-20351) | <1 0 0> | <1 0 1> | 213.5 |
InP (mp-20351) | <1 1 0> | <1 0 1> | 191.0 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 61.5 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 154.4 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 168.9 |
Te2W (mp-22693) | <0 1 1> | <1 1 1> | 118.2 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 280.9 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 205.1 |
Te2W (mp-22693) | <1 1 0> | <0 0 1> | 225.7 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 239.3 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 115.9 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 102.6 |
CdWO4 (mp-19387) | <0 1 1> | <1 1 0> | 200.8 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 129.9 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 303.2 |
CdWO4 (mp-19387) | <1 1 0> | <1 0 0> | 169.4 |
CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 212.0 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 258.6 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 178.3 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 212.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 61.5 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 62.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 88.9 |
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 |
---|---|---|---|
SmI (mp-978679) | 0.3739 | 0.043 | 2 |
SiMo (mp-972845) | 0.0194 | 0.143 | 2 |
CaZn (mp-1038915) | 0.1506 | 0.194 | 2 |
ReN (mp-1009646) | 0.2015 | 0.616 | 2 |
MgSb (mp-1097924) | 0.1997 | 0.227 | 2 |
Hg (mp-121) | 0.6813 | 0.027 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ir N |
Final Energy/Atom-7.0604 eV |
Corrected Energy-14.1208 eV
-14.1208 eV = -14.1208 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)