material

NbN
ID:

mp-1018142
DOI:

10.17188/1350211

Tags: Niobium nitride (1/1) - zinc-blende type , unstable Niobium nitride (1/1) - ZB-type

Material Details

Final Magnetic Moment
0.006 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
NM
Formation Energy / Atom
-0.839 eV

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

Energy Above Hull / Atom
0.420 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

Electronic Structure

Band Structure and Density of States

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

X-Ray Diffraction

    Select radiation source:
  • 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:
Visualize with ELATE
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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Zn3CrS4 (mp-1080726) 0.0175 0.324 3
Zn3CrSe4 (mp-1095028) 0.0124 0.123 3
Zn3CrTe4 (mp-1087545) 0.0105 0.115 3
CdSnSb2 (mp-10063) 0.0250 0.000 3
GaCuS2 (mp-5238) 0.0192 0.000 3
FeCu2GeS4 (mp-917359) 0.0383 0.185 4
CoCu2GeS4 (mp-6498) 0.0382 0.055 4
CoCu2GeS4 (mp-560428) 0.0476 0.055 4
FeCu2GeS4 (mp-22053) 0.0260 0.185 4
FeCu2GeSe4 (mp-1087471) 0.0871 0.035 4
HfN (mp-1001916) 0.0000 0.271 2
WN (mp-1001828) 0.0000 0.558 2
PrN (mp-1009639) 0.0000 0.117 2
BiB (mp-1006880) 0.0000 0.824 2
RbTe (mp-1009491) 0.0000 0.600 2
O2 (mp-1057818) 0.0000 1.882 1
Si (mp-149) 0.0000 0.000 1
Sn (mp-117) 0.0000 0.000 1
C (mp-66) 0.0000 0.136 1
Se (mp-12771) 0.0000 0.514 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

10.1016/j.jallcom.2004.08.004
Traditionally, niobium nitride could be prepared by several methods. Miki et al. reported a mechanical alloying method to prepare nanocrystalline niobium nitrides. But it required sintering the milled [...]
10.1016/j.jssc.2014.10.003
Commercial powder of NbN (99% purity, mean grain size of 50m) was purchased from Alfa Aesar. Mg2Ni hydride was prepared from hydrogenated Mg2Ni powder [22]. The Mg2Ni hydride and NbN powder were bal [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition NbN.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Nb_pv N
Final Energy/Atom
-9.8664 eV
Corrected Energy
-20.0937 eV
Uncorrected energy = -19.7327 eV Composition-based energy adjustment (-0.361 eV/atom x 1.0 atoms) = -0.3610 eV Corrected energy = -20.0937 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 183184
  • 167868
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User remarks:
  • Niobium nitride (1/1) - ZB-type

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)