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 OrderingNon-magnetic |
Formation Energy / Atom0.669 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.669 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. |
Density10.54 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToN2 + Pt |
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 |
sign indicates spin ↑ ↓
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> | 36.0 |
C (mp-48) | <1 0 0> | <1 0 0> | 75.5 |
C (mp-48) | <1 0 1> | <1 1 1> | 178.1 |
C (mp-48) | <1 1 0> | <1 0 0> | 100.7 |
C (mp-48) | <1 1 1> | <0 0 1> | 207.2 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 171.2 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 213.9 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 222.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 108.1 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 125.9 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 218.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 252.3 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 311.7 |
CeO2 (mp-20194) | <1 0 0> | <1 1 1> | 89.1 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 43.6 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 305.2 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 130.8 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 226.6 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 171.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 201.4 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 174.4 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 279.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 63.1 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 144.2 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 315.3 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 144.2 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 315.3 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 201.4 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 174.4 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 222.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 89.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 43.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 54.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 43.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 54.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 125.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 189.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 63.1 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 130.8 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 226.6 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 171.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 81.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 160.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 27.0 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 251.8 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 252.3 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 63.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 201.4 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 100.7 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 100.7 |
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 |
---|---|---|---|
PtN2 (mp-1008809) | 0.0286 | 0.666 | 2 |
OsC2 (mp-1018850) | 0.2990 | 0.574 | 2 |
ReN2 (mp-1008798) | 0.2391 | 0.230 | 2 |
ReN2 (mp-1019083) | 0.1675 | 0.225 | 2 |
WN2 (mp-999549) | 0.1819 | 0.000 | 2 |
CrCuS2 (mp-555345) | 0.6587 | 0.217 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points63 |
U Values-- |
PseudopotentialsVASP PAW: Pt N |
Final Energy/Atom-6.6508 eV |
Corrected Energy-39.9046 eV
-39.9046 eV = -39.9046 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)