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-1.219 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.040 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. |
Density8.11 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNbN |
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
NdGaO3 (mp-3196) | <1 0 0> | <1 1 0> | 0.003 | 87.6 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.005 | 101.3 |
WS2 (mp-224) | <1 0 0> | <1 1 1> | 0.010 | 90.6 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 0.017 | 31.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.028 | 101.3 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.039 | 23.4 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 0.042 | 163.6 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 0.054 | 151.6 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 0.064 | 140.2 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.070 | 31.2 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.090 | 148.0 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.092 | 116.7 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 0.107 | 194.7 |
TeO2 (mp-2125) | <1 1 0> | <1 0 1> | 0.108 | 297.0 |
LiTaO3 (mp-3666) | <1 0 0> | <1 1 0> | 0.116 | 145.9 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 0> | 0.116 | 252.7 |
MoS2 (mp-1434) | <1 0 1> | <1 1 1> | 0.127 | 271.8 |
SiC (mp-11714) | <1 0 1> | <0 0 1> | 0.127 | 163.6 |
TiO2 (mp-390) | <0 0 1> | <1 0 1> | 0.128 | 204.2 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 1> | 0.129 | 167.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 0.149 | 70.1 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.163 | 23.4 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 0> | 0.171 | 145.9 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 0.171 | 252.7 |
WS2 (mp-224) | <1 0 1> | <1 0 0> | 0.172 | 185.3 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 0.172 | 194.7 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 0.175 | 116.7 |
C (mp-48) | <1 0 1> | <1 0 0> | 0.177 | 219.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.181 | 194.7 |
TiO2 (mp-390) | <1 1 0> | <1 1 1> | 0.191 | 211.4 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 0.193 | 124.6 |
Fe2O3 (mp-24972) | <1 0 1> | <0 0 1> | 0.199 | 225.9 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 0.205 | 280.4 |
YVO4 (mp-19133) | <1 0 1> | <1 1 1> | 0.212 | 211.4 |
Fe2O3 (mp-24972) | <1 1 1> | <1 0 0> | 0.213 | 252.7 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.214 | 29.2 |
SrTiO3 (mp-4651) | <1 1 1> | <1 1 1> | 0.228 | 211.4 |
LiTaO3 (mp-3666) | <1 1 1> | <1 0 0> | 0.229 | 252.7 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 0.233 | 311.5 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 0.243 | 163.6 |
YVO4 (mp-19133) | <1 1 1> | <1 0 1> | 0.247 | 167.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.253 | 70.1 |
Mg (mp-153) | <1 0 0> | <1 1 0> | 0.262 | 116.7 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 0.265 | 249.2 |
C (mp-48) | <1 0 0> | <0 0 1> | 0.269 | 210.3 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 0.272 | 311.5 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 0.272 | 280.4 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 0.274 | 225.9 |
GaTe (mp-542812) | <1 0 1> | <1 0 1> | 0.282 | 297.0 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 0.302 | 155.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
566 | 210 | 168 | 0 | 0 | 0 |
210 | 566 | 168 | 0 | 0 | 0 |
168 | 168 | 613 | 0 | 0 | 0 |
0 | 0 | 0 | 185 | 0 | 0 |
0 | 0 | 0 | 0 | 185 | 0 |
0 | 0 | 0 | 0 | 0 | 178 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.1 | -0.7 | -0.4 | 0 | 0 | 0 |
-0.7 | 2.1 | -0.4 | 0 | 0 | 0 |
-0.4 | -0.4 | 1.9 | 0 | 0 | 0 |
0 | 0 | 0 | 5.4 | 0 | 0 |
0 | 0 | 0 | 0 | 5.4 | 0 |
0 | 0 | 0 | 0 | 0 | 5.6 |
Shear Modulus GV190 GPa |
Bulk Modulus KV315 GPa |
Shear Modulus GR189 GPa |
Bulk Modulus KR315 GPa |
Shear Modulus GVRH189 GPa |
Bulk Modulus KVRH315 GPa |
Elastic Anisotropy0.03 |
Poisson's Ratio0.25 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mn2SbTe (mp-675433) | 0.1569 | 0.266 | 3 |
MnMoN2 (mp-9374) | 0.2953 | 0.086 | 3 |
LiTiS2 (mp-9615) | 0.2129 | 0.000 | 3 |
LiZrSe2 (mp-1001615) | 0.2122 | 0.000 | 3 |
LiRuO2 (mp-28254) | 0.1969 | 0.088 | 3 |
Li8Cr(FeO4)3 (mp-767681) | 0.6037 | 1.300 | 4 |
Na3Ni2SbO6 (mp-971678) | 0.6135 | 0.000 | 4 |
Li8Mn(FeO4)3 (mp-766973) | 0.6083 | 0.073 | 4 |
Na2Li(NiO2)3 (mp-773956) | 0.6110 | 0.031 | 4 |
Li8Mn3CrO12 (mp-765119) | 0.6200 | 0.107 | 4 |
TiSb (mp-569640) | 0.0575 | 0.289 | 2 |
BRh (mp-1063752) | 0.0246 | 0.214 | 2 |
ScC (mp-999203) | 0.0533 | 0.600 | 2 |
OsC (mp-999308) | 0.0148 | 0.927 | 2 |
PtPb (mp-21380) | 0.0171 | 0.272 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.6479 | 0.139 | 5 |
Na (mp-999501) | 0.0085 | 0.114 | 1 |
Xe (mp-979286) | 0.6189 | 0.006 | 1 |
Sb (mp-632286) | 0.6543 | 0.059 | 1 |
N2 (mp-1061298) | 0.6719 | 0.000 | 1 |
Te (mp-570459) | 0.6340 | 0.044 | 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-10.2464 eV |
Corrected Energy-40.9855 eV
-40.9855 eV = -40.9855 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)