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-1.212 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density7.98 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 |
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%)
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] |
---|---|---|---|---|
SiC (mp-8062) | <1 1 1> | <0 0 1> | 0.001 | 99.7 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.005 | 99.7 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.009 | 99.7 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 0.022 | 224.3 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 0.032 | 237.8 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | 0.041 | 149.6 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 0.053 | 191.8 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.063 | 23.0 |
GaTe (mp-542812) | <0 0 1> | <1 1 1> | 0.069 | 151.3 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.074 | 69.1 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 0.077 | 284.2 |
TePb (mp-19717) | <1 1 0> | <1 1 1> | 0.121 | 302.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.127 | 69.1 |
MoSe2 (mp-1634) | <1 1 0> | <1 1 0> | 0.129 | 89.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.142 | 99.7 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 1> | 0.143 | 265.7 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.161 | 74.8 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 0.163 | 69.1 |
Al2O3 (mp-1143) | <1 1 0> | <1 0 1> | 0.167 | 219.5 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 1> | 0.178 | 231.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 0.185 | 151.3 |
BN (mp-984) | <1 1 1> | <1 1 0> | 0.187 | 134.6 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 0> | 0.188 | 138.2 |
Bi2Se3 (mp-541837) | <1 0 1> | <1 0 0> | 0.208 | 250.4 |
SiC (mp-11714) | <1 1 0> | <1 1 1> | 0.210 | 268.9 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 0.216 | 293.6 |
GaTe (mp-542812) | <1 0 -1> | <1 1 1> | 0.219 | 151.3 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 0.220 | 161.1 |
TiO2 (mp-2657) | <0 0 1> | <1 1 1> | 0.224 | 151.3 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 0> | 0.235 | 250.4 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 0.240 | 138.2 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 0.247 | 164.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 0.250 | 138.2 |
C (mp-48) | <1 0 0> | <1 0 0> | 0.272 | 95.0 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 1> | 0.276 | 184.8 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 0.293 | 30.7 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 0> | 0.300 | 215.9 |
SrTiO3 (mp-4651) | <1 0 1> | <1 0 1> | 0.311 | 265.7 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.333 | 23.0 |
GdScO3 (mp-5690) | <1 1 1> | <1 0 0> | 0.337 | 284.9 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 0.349 | 138.2 |
WSe2 (mp-1821) | <1 1 0> | <1 0 0> | 0.351 | 86.3 |
TePb (mp-19717) | <1 0 0> | <1 1 0> | 0.379 | 299.1 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.383 | 99.7 |
CsI (mp-614603) | <1 0 0> | <1 0 1> | 0.393 | 184.8 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 0> | 0.413 | 89.7 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 0.419 | 95.0 |
YAlO3 (mp-3792) | <1 1 1> | <1 0 1> | 0.421 | 184.8 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 1> | 0.424 | 184.8 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.429 | 30.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
562 | 200 | 137 | 0 | 0 | 0 |
200 | 562 | 137 | 0 | 0 | 0 |
137 | 137 | 753 | 0 | 0 | 0 |
0 | 0 | 0 | 210 | 0 | 0 |
0 | 0 | 0 | 0 | 210 | 0 |
0 | 0 | 0 | 0 | 0 | 181 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.1 | -0.7 | -0.3 | 0 | 0 | 0 |
-0.7 | 2.1 | -0.3 | 0 | 0 | 0 |
-0.3 | -0.3 | 1.4 | 0 | 0 | 0 |
0 | 0 | 0 | 4.8 | 0 | 0 |
0 | 0 | 0 | 0 | 4.8 | 0 |
0 | 0 | 0 | 0 | 0 | 5.5 |
Shear Modulus GV214 GPa |
Bulk Modulus KV314 GPa |
Shear Modulus GR207 GPa |
Bulk Modulus KR312 GPa |
Shear Modulus GVRH211 GPa |
Bulk Modulus KVRH313 GPa |
Elastic Anisotropy0.16 |
Poisson's Ratio0.23 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
1.00 | -0.00 | 0.00 |
-0.00 | 1.00 | 0.00 |
0.00 | 0.00 | 1.00 |
Dielectric Tensor εij (total) |
---|
Polycrystalline dielectric constant
εpoly∞
|
Polycrystalline dielectric constant
εpoly
|
Refractive Index n |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiNbS2 (mp-7936) | 0.5715 | 0.000 | 3 |
LiNbSe2 (mp-1025496) | 0.5181 | 0.000 | 3 |
MnMoN2 (mp-9374) | 0.6786 | 0.000 | 3 |
Ca3SiBr2 (mp-567974) | 0.6173 | 0.254 | 3 |
FeWN2 (mp-29076) | 0.5257 | 0.007 | 3 |
WC (mp-1894) | 0.0039 | 0.000 | 2 |
RhN (mp-1009732) | 0.0039 | 0.894 | 2 |
ReC (mp-1009735) | 0.0300 | 0.266 | 2 |
CrC (mp-1018050) | 0.0302 | 0.077 | 2 |
MoC (mp-2305) | 0.0262 | 0.002 | 2 |
Na (mp-999501) | 0.6751 | 0.129 | 1 |
Xe (mp-979286) | 0.7358 | 0.006 | 1 |
N2 (mp-1061298) | 0.0274 | 0.000 | 1 |
Li (mp-604313) | 0.5273 | 0.275 | 1 |
Explore more synthesis descriptions for materials of composition NbN.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nb_pv N |
Final Energy/Atom-10.2861 eV |
Corrected Energy-20.5721 eV
-20.5721 eV = -20.5721 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)