material

NbN

ID:

mp-2634

DOI:

10.17188/1201157


Tags: Niobium nitride (1/1) - gamma Niobium nitride (1/1)

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
-1.252 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The 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.

Density
7.98 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
0.000 eV

In 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.

Space Group

Hermann Mauguin
P6m2 [187]
Hall
P 6 2
Point Group
6m2
Crystal System
hexagonal

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • Cu
  • Ag
  • Mo
  • Fe

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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
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
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
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 GV
214 GPa
Bulk Modulus KV
314 GPa
Shear Modulus GR
207 GPa
Bulk Modulus KR
312 GPa
Shear Modulus GVRH
211 GPa
Bulk Modulus KVRH
313 GPa
Elastic Anisotropy
0.16
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
70
U Values
--
Pseudopotentials
VASP PAW: N Nb_pv
Final Energy/Atom
-10.2858 eV
Corrected Energy
-20.5716 eV
-20.5716 eV = -20.5716 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 644536
  • 76385

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)