material

NbN

ID:

mp-1580

DOI:

10.17188/1191389


Tags: Niobium nitride - delta Niobium(III) nitride Niobium nitride (1/1) - rocksalt type 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
-1.050 eV

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

Energy Above Hull / Atom
0.202 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
8.05 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

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]
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
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
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 GV
155 GPa
Bulk Modulus KV
305 GPa
Shear Modulus GR
105 GPa
Bulk Modulus KR
305 GPa
Shear Modulus GVRH
130 GPa
Bulk Modulus KVRH
305 GPa
Elastic Anisotropy
2.39
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: N Nb_pv
Final Energy/Atom
-10.0838 eV
Corrected Energy
-20.1677 eV
-20.1677 eV = -20.1677 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 644545
  • 167803
  • 644547
  • 644550
  • 76263
  • 604392
  • 644554
  • 26951
  • 167852
  • 644557
  • 644552
  • 41586
  • 644551
  • 982
  • 644537
  • 644539

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)