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 / Atom1.142 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom1.142 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. |
Density15.12 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 |
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 24.8 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 148.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 74.5 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 257.3 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 124.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 8.3 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 76.2 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 118.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 82.8 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 120.1 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 29.7 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 85.8 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 157.2 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 89.1 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 118.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 132.4 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 29.7 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 120.1 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 267.4 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 231.7 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 57.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 198.6 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 165.5 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 206.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 157.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 82.8 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 277.5 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 148.5 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 264.8 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 285.7 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 171.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 74.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 264.8 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 165.5 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 267.4 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 231.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 188.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 89.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 208.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 1> | 92.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 215.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 257.3 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 277.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 152.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 206.9 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 57.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 68.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 107.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 57.9 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 206.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
249 | 156 | 162 | 0 | 0 | 0 |
156 | 249 | 162 | 0 | 0 | 0 |
162 | 162 | 417 | 0 | 0 | 0 |
0 | 0 | 0 | -166 | 0 | 0 |
0 | 0 | 0 | 0 | -166 | 0 |
0 | 0 | 0 | 0 | 0 | 46 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.2 | -3.6 | -1.4 | 0 | 0 | 0 |
-3.6 | 7.2 | -1.4 | 0 | 0 | 0 |
-1.4 | -1.4 | 3.5 | 0 | 0 | 0 |
0 | 0 | 0 | -6 | 0 | 0 |
0 | 0 | 0 | 0 | -6 | 0 |
0 | 0 | 0 | 0 | 0 | 21.6 |
Shear Modulus GV-28 GPa |
Bulk Modulus KV208 GPa |
Shear Modulus GR119 GPa |
Bulk Modulus KR197 GPa |
Shear Modulus GVRH46 GPa |
Bulk Modulus KVRH203 GPa |
Elastic Anisotropy-6.12 |
Poisson's Ratio0.40 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CdInS2 (mp-20519) | 0.1093 | 0.190 | 3 |
LiTiS2 (mp-9615) | 0.1190 | 0.000 | 3 |
LiZrSe2 (mp-1001615) | 0.0327 | 0.000 | 3 |
LiRuO2 (mp-28254) | 0.1832 | 0.088 | 3 |
LiSnS2 (mp-27683) | 0.2091 | 0.098 | 3 |
Li8Cr(FeO4)3 (mp-767681) | 0.5230 | 1.300 | 4 |
Li8TiMn3O12 (mp-767679) | 0.5487 | 0.088 | 4 |
Na3Ni2SbO6 (mp-971678) | 0.5480 | 0.000 | 4 |
Li8Mn(FeO4)3 (mp-766973) | 0.5318 | 0.073 | 4 |
Li8Mn3CrO12 (mp-765119) | 0.5417 | 0.107 | 4 |
ZrN (mp-1017546) | 0.0533 | 0.342 | 2 |
VH (mp-1017530) | 0.0265 | 0.285 | 2 |
PdN (mp-999303) | 0.0294 | 0.881 | 2 |
TcB (mp-999118) | 0.0164 | 0.263 | 2 |
NbC (mp-999377) | 0.0695 | 0.410 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.5862 | 0.139 | 5 |
Na (mp-999501) | 0.1995 | 0.114 | 1 |
Xe (mp-979286) | 0.6146 | 0.006 | 1 |
Sb (mp-632286) | 0.6120 | 0.059 | 1 |
Bi (mp-567379) | 0.5817 | 0.059 | 1 |
Te (mp-570459) | 0.5701 | 0.044 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pt N |
Final Energy/Atom-5.8699 eV |
Corrected Energy-23.4797 eV
-23.4797 eV = -23.4797 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)