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-0.913 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. |
Density13.81 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTaN |
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 MauguinP6/mmm [191] |
Hall-P 6 2 |
Point Group6/mmm |
Crystal Systemhexagonal |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypeLine
|
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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 24.0 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 138.9 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 72.0 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 240.5 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 119.9 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 142.6 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 106.9 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 123.4 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 77.1 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 108.0 |
CeO2 (mp-20194) | <1 1 0> | <1 1 1> | 215.5 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 215.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 308.6 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 339.4 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 167.9 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 80.2 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 231.4 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 72.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 167.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 138.9 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 213.8 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 143.9 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 187.1 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 287.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 308.6 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 246.8 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 187.1 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 80.2 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 231.4 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 72.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 160.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 85.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 313.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 262.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 277.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 256.7 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 293.9 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 262.3 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 262.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 308.6 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 339.4 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 167.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 80.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 179.6 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 267.2 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 228.2 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 231.4 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 262.3 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 154.3 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 154.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
378 | 190 | 177 | 0 | 0 | 0 |
190 | 378 | 177 | 0 | 0 | 0 |
177 | 177 | 711 | 0 | 0 | 0 |
0 | 0 | 0 | 179 | 0 | 0 |
0 | 0 | 0 | 0 | 179 | 0 |
0 | 0 | 0 | 0 | 0 | 94 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.7 | -1.6 | -0.5 | 0 | 0 | 0 |
-1.6 | 3.7 | -0.5 | 0 | 0 | 0 |
-0.5 | -0.5 | 1.7 | 0 | 0 | 0 |
0 | 0 | 0 | 5.6 | 0 | 0 |
0 | 0 | 0 | 0 | 5.6 | 0 |
0 | 0 | 0 | 0 | 0 | 10.7 |
Shear Modulus GV152 GPa |
Bulk Modulus KV284 GPa |
Shear Modulus GR133 GPa |
Bulk Modulus KR266 GPa |
Shear Modulus GVRH143 GPa |
Bulk Modulus KVRH275 GPa |
Elastic Anisotropy0.75 |
Poisson's Ratio0.28 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ta2TiN3 (mp-1019270) | 0.0723 | 0.474 | 3 |
Hf2TaN3 (mp-1018710) | 0.1256 | 0.503 | 3 |
ZrTa2N3 (mp-1071766) | 0.1094 | 0.333 | 3 |
TaTi2N3 (mp-1019273) | 0.1780 | 0.526 | 3 |
HfTa2N3 (mp-1018718) | 0.1527 | 0.406 | 3 |
TaN (mp-570454) | 0.2629 | 1.307 | 2 |
TaN2 (mp-1019271) | 0.3996 | 0.967 | 2 |
TlPt (mp-11553) | 0.1328 | 0.602 | 2 |
Explore more synthesis descriptions for materials of composition TaN.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ta_pv N |
Final Energy/Atom-10.8176 eV |
Corrected Energy-64.9058 eV
-64.9058 eV = -64.9058 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)