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-1.053 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.207 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. |
Density8.05 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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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] |
---|---|---|---|---|
Fe2O3 (mp-24972) | <1 0 1> | <1 1 0> | 0.002 | 224.3 |
Bi2Te3 (mp-34202) | <1 0 0> | <1 0 0> | 0.002 | 138.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.003 | 252.3 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 0.017 | 252.3 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 0.020 | 137.3 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 0.022 | 56.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.026 | 39.6 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.026 | 257.7 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 0.033 | 84.1 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 0.039 | 158.6 |
Si (mp-149) | <1 1 0> | <1 1 0> | 0.039 | 84.1 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.039 | 252.3 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.044 | 178.4 |
LaF3 (mp-905) | <0 0 1> | <1 1 1> | 0.051 | 137.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 0.053 | 252.3 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 0.058 | 317.2 |
ZrO2 (mp-2858) | <1 0 0> | <1 1 1> | 0.059 | 171.7 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.063 | 99.1 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.085 | 308.4 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.122 | 178.4 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.130 | 56.1 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 0> | 0.133 | 280.4 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.133 | 79.3 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.135 | 178.4 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 0.167 | 297.4 |
C (mp-48) | <1 0 1> | <1 1 0> | 0.168 | 336.4 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 0.176 | 137.3 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.178 | 34.3 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.189 | 224.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 0.192 | 218.1 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.199 | 178.4 |
Mg (mp-153) | <1 1 0> | <1 1 1> | 0.214 | 171.7 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.217 | 158.6 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.218 | 99.1 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.220 | 252.3 |
ZnO (mp-2133) | <1 1 1> | <1 1 0> | 0.228 | 224.3 |
Te2W (mp-22693) | <1 0 0> | <1 1 0> | 0.236 | 196.3 |
WS2 (mp-224) | <1 1 1> | <1 1 1> | 0.238 | 240.4 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 0.245 | 252.3 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.251 | 257.7 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.252 | 178.4 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.262 | 252.3 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 0.264 | 103.0 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 0.277 | 84.1 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 0.279 | 308.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 0.281 | 138.8 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.300 | 178.4 |
YAlO3 (mp-3792) | <0 0 1> | <1 1 1> | 0.321 | 171.7 |
WS2 (mp-224) | <1 1 0> | <1 1 1> | 0.350 | 309.0 |
YAlO3 (mp-3792) | <1 0 0> | <1 1 1> | 0.356 | 240.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
674 | 120 | 120 | 0 | 0 | 0 |
120 | 674 | 120 | 0 | 0 | 0 |
120 | 120 | 674 | 0 | 0 | 0 |
0 | 0 | 0 | 74 | 0 | 0 |
0 | 0 | 0 | 0 | 74 | 0 |
0 | 0 | 0 | 0 | 0 | 74 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
1.6 | -0.2 | -0.2 | 0 | 0 | 0 |
-0.2 | 1.6 | -0.2 | 0 | 0 | 0 |
-0.2 | -0.2 | 1.6 | 0 | 0 | 0 |
0 | 0 | 0 | 13.5 | 0 | 0 |
0 | 0 | 0 | 0 | 13.5 | 0 |
0 | 0 | 0 | 0 | 0 | 13.5 |
Shear Modulus GV155 GPa |
Bulk Modulus KV305 GPa |
Shear Modulus GR105 GPa |
Bulk Modulus KR305 GPa |
Shear Modulus GVRH130 GPa |
Bulk Modulus KVRH305 GPa |
Elastic Anisotropy2.39 |
Poisson's Ratio0.31 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sr4SO3 (mp-1079788) | 0.0000 | 0.200 | 3 |
BaSr3O4 (mp-984729) | 0.0000 | 0.044 | 3 |
ScH4Pd3 (mp-981386) | 0.0000 | 0.039 | 3 |
Sr3CdO4 (mp-981103) | 0.0000 | 0.019 | 3 |
SrCa3O4 (mp-978844) | 0.0000 | 0.040 | 3 |
CaS (mp-1672) | 0.0000 | 0.000 | 2 |
MnSe (mp-972) | 0.0000 | 0.016 | 2 |
TmSb (mp-2520) | 0.0000 | 0.000 | 2 |
SeS (mp-2559) | 0.0000 | 0.385 | 2 |
CeS (mp-1096) | 0.0000 | 0.000 | 2 |
As (mp-10) | 0.0000 | 0.126 | 1 |
Sc (mp-1008681) | 0.0000 | 0.719 | 1 |
Ca (mp-10683) | 0.0000 | 0.393 | 1 |
C (mp-998866) | 0.0000 | 2.763 | 1 |
Sb (mp-133) | 0.0000 | 0.051 | 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-10.0796 eV |
Corrected Energy-20.1592 eV
-20.1592 eV = -20.1592 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)