material

NbN

ID:

mp-2701

DOI:

10.17188/1201275


Tags: Niobium nitride - delta' Niobium(III) nitride - delta 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
-1.212 eV

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

Energy Above Hull / Atom
0.040 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
8.11 g/cm3

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

Decomposes To
NbN
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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
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]
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
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
567 209 168 0 0 0
209 567 168 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 0 179
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 GV
190 GPa
Bulk Modulus KV
315 GPa
Shear Modulus GR
189 GPa
Bulk Modulus KR
315 GPa
Shear Modulus GVRH
189 GPa
Bulk Modulus KVRH
315 GPa
Elastic Anisotropy
0.03
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
42
U Values
--
Pseudopotentials
VASP PAW: N Nb_pv
Final Energy/Atom
-10.2462 eV
Corrected Energy
-40.9848 eV
-40.9848 eV = -40.9848 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 76384
  • 644543
  • 150967

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)