material

NbN

ID:

mp-1018142

DOI:

10.17188/1350211


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
Non-magnetic
Formation Energy / Atom
-0.831 eV

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

Energy Above Hull / Atom
0.421 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
6.45 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
F43m [216]
Hall
F 4 2 3
Point Group
43m
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
C (mp-66) <1 0 0> <1 0 0> 0.002 114.8
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.008 229.7
Cu (mp-30) <1 1 1> <1 1 1> 0.012 159.1
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.015 292.3
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.018 114.8
Te2W (mp-22693) <1 1 1> <1 1 0> 0.021 227.4
Ni (mp-23) <1 1 1> <1 1 1> 0.024 278.5
Ag (mp-124) <1 1 1> <1 1 1> 0.024 119.3
Ag (mp-124) <1 1 0> <1 1 0> 0.024 97.4
C (mp-48) <0 0 1> <1 0 0> 0.027 183.7
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.031 159.1
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.032 119.3
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.039 160.8
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.041 159.1
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.041 129.9
BaTiO3 (mp-5986) <1 0 1> <1 1 1> 0.044 278.5
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.054 206.7
GdScO3 (mp-5690) <1 0 0> <1 1 1> 0.067 278.5
CsI (mp-614603) <1 1 0> <1 1 0> 0.072 259.8
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.073 206.7
Mg (mp-153) <1 0 0> <1 0 0> 0.074 183.7
BN (mp-984) <0 0 1> <1 0 0> 0.076 114.8
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.082 114.8
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.083 114.8
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.084 344.5
TiO2 (mp-390) <0 0 1> <1 0 0> 0.086 114.8
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.088 275.6
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.090 321.5
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.090 114.8
SiC (mp-7631) <0 0 1> <1 1 1> 0.090 159.1
GaP (mp-2490) <1 1 1> <1 1 1> 0.098 159.1
GaP (mp-2490) <1 1 0> <1 1 0> 0.098 129.9
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.100 114.8
SiC (mp-11714) <0 0 1> <1 1 1> 0.101 159.1
Au (mp-81) <1 1 1> <1 1 1> 0.101 119.3
Au (mp-81) <1 1 0> <1 1 0> 0.102 97.4
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.103 229.7
TbScO3 (mp-31119) <1 0 0> <1 1 1> 0.106 278.5
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.113 357.3
TiO2 (mp-390) <1 1 0> <1 1 0> 0.114 259.8
KCl (mp-23193) <1 0 0> <1 0 0> 0.116 206.7
GaAs (mp-2534) <1 0 0> <1 1 1> 0.117 198.9
TiO2 (mp-390) <1 0 0> <1 0 0> 0.118 183.7
Ge (mp-32) <1 0 0> <1 1 1> 0.121 198.9
GaN (mp-804) <1 1 0> <1 1 0> 0.122 259.8
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.124 206.7
CdS (mp-672) <1 1 1> <1 0 0> 0.132 206.7
AlN (mp-661) <1 1 1> <1 0 0> 0.132 114.8
ZnSe (mp-1190) <1 0 0> <1 1 1> 0.134 198.9
NdGaO3 (mp-3196) <0 1 1> <1 1 0> 0.146 259.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
267 207 207 0 0 0
207 267 207 0 0 0
207 207 267 0 0 0
0 0 0 12 0 0
0 0 0 0 12 0
0 0 0 0 0 12
Compliance Tensor Sij (10-12Pa-1)
11.6 -5.1 -5.1 0 0 0
-5.1 11.6 -5.1 0 0 0
-5.1 -5.1 11.6 0 0 0
0 0 0 83.6 0 0
0 0 0 0 83.6 0
0 0 0 0 0 83.6
Shear Modulus GV
19 GPa
Bulk Modulus KV
227 GPa
Shear Modulus GR
16 GPa
Bulk Modulus KR
227 GPa
Shear Modulus GVRH
17 GPa
Bulk Modulus KVRH
227 GPa
Elastic Anisotropy
1.09
Poisson's Ratio
0.46

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Nb_pv N
Final Energy/Atom
-9.8652 eV
Corrected Energy
-19.7304 eV
-19.7304 eV = -19.7304 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)