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-1.336 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.028 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. |
Density14.76 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 MauguinP6m2 [187] |
HallP 6 2 |
Point Group6m2 |
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.001 | 22.7 |
CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 0.020 | 52.9 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.024 | 74.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.032 | 98.2 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 1> | 0.036 | 262.8 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.040 | 68.0 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 0.048 | 162.9 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 0.062 | 222.7 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 0.076 | 52.9 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.083 | 68.0 |
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 0.087 | 68.6 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.096 | 22.7 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 1 1> | 0.104 | 249.9 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 0.109 | 160.0 |
Cu (mp-30) | <1 0 0> | <1 1 0> | 0.143 | 103.9 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | 0.153 | 148.5 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 1> | 0.168 | 182.8 |
TbScO3 (mp-31119) | <1 1 1> | <1 0 1> | 0.172 | 285.7 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.177 | 111.4 |
GdScO3 (mp-5690) | <1 1 1> | <1 0 1> | 0.177 | 285.7 |
MoSe2 (mp-1634) | <1 1 0> | <1 1 0> | 0.182 | 89.1 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 0.203 | 234.3 |
Al2O3 (mp-1143) | <1 1 0> | <1 0 1> | 0.207 | 217.1 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.227 | 68.0 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.227 | 98.2 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.248 | 98.2 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 1> | 0.254 | 33.3 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 0.266 | 285.7 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 0.298 | 98.2 |
GaTe (mp-542812) | <0 0 1> | <1 1 1> | 0.307 | 149.9 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 0.308 | 171.4 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 0> | 0.315 | 214.3 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.316 | 145.7 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 0.324 | 68.0 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.325 | 77.1 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.329 | 77.1 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.333 | 145.7 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.348 | 77.1 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.369 | 77.1 |
SiC (mp-11714) | <1 1 1> | <1 1 1> | 0.378 | 166.6 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.390 | 77.1 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.393 | 77.1 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 0.399 | 291.4 |
TePb (mp-19717) | <1 1 0> | <1 1 1> | 0.401 | 299.9 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 0.408 | 214.3 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 0.411 | 42.9 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 0.414 | 68.0 |
LaF3 (mp-905) | <1 1 0> | <1 1 0> | 0.417 | 282.1 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.421 | 145.7 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 0.447 | 118.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
632 | 201 | 144 | 0 | 0 | 0 |
201 | 632 | 144 | 0 | 0 | 0 |
144 | 144 | 803 | 0 | 0 | 0 |
0 | 0 | 0 | 230 | 0 | 0 |
0 | 0 | 0 | 0 | 230 | 0 |
0 | 0 | 0 | 0 | 0 | 216 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
1.8 | -0.5 | -0.2 | 0 | 0 | 0 |
-0.5 | 1.8 | -0.2 | 0 | 0 | 0 |
-0.2 | -0.2 | 1.3 | 0 | 0 | 0 |
0 | 0 | 0 | 4.3 | 0 | 0 |
0 | 0 | 0 | 0 | 4.3 | 0 |
0 | 0 | 0 | 0 | 0 | 4.6 |
Shear Modulus GV241 GPa |
Bulk Modulus KV338 GPa |
Shear Modulus GR236 GPa |
Bulk Modulus KR337 GPa |
Shear Modulus GVRH238 GPa |
Bulk Modulus KVRH338 GPa |
Elastic Anisotropy0.10 |
Poisson's Ratio0.21 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mn2SbTe (mp-675433) | 0.6935 | 0.266 | 3 |
LiNbS2 (mp-7936) | 0.5927 | 0.000 | 3 |
LiNbSe2 (mp-1025496) | 0.5325 | 0.000 | 3 |
Ca3SiBr2 (mp-567974) | 0.6114 | 0.276 | 3 |
FeWN2 (mp-29076) | 0.5448 | 0.290 | 3 |
YTe (mp-865430) | 0.0303 | 0.000 | 2 |
TbTe (mp-867290) | 0.0418 | 0.000 | 2 |
MoP (mp-219) | 0.0230 | 0.000 | 2 |
TiS (mp-1018028) | 0.0075 | 0.000 | 2 |
ReC (mp-1009735) | 0.0227 | 0.265 | 2 |
Na (mp-999501) | 0.6866 | 0.114 | 1 |
Xe (mp-979286) | 0.7256 | 0.006 | 1 |
N2 (mp-1061298) | 0.0762 | 0.000 | 1 |
Li (mp-604313) | 0.5446 | 0.262 | 1 |
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-11.2413 eV |
Corrected Energy-22.4827 eV
-22.4827 eV = -22.4827 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)