material

Nb4N3

ID:

mp-569167

DOI:

10.17188/1274964


Tags: Niobium nitride (4/3)

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
-1.072 eV

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

Energy Above Hull / Atom
0.002 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
8.04 g/cm3

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

Decomposes To
Nb16N9 + 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

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]
Au (mp-81) <1 0 0> <0 0 1> 0.007 156.9
Ni (mp-23) <1 0 0> <0 0 1> 0.018 98.1
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.031 255.0
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.036 156.9
TiO2 (mp-390) <1 0 0> <1 0 1> 0.048 259.7
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.051 39.2
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.065 255.0
C (mp-48) <1 0 1> <1 0 1> 0.071 259.7
Ag (mp-124) <1 0 0> <0 0 1> 0.073 156.9
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.077 192.9
AlN (mp-661) <1 0 1> <0 0 1> 0.102 215.8
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.103 137.3
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.104 255.0
Bi2Te3 (mp-34202) <1 0 0> <0 0 1> 0.118 137.3
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.126 154.3
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.142 294.3
Si (mp-149) <1 1 0> <0 0 1> 0.150 294.3
BN (mp-984) <1 0 0> <1 1 0> 0.150 272.8
TiO2 (mp-2657) <0 0 1> <1 1 1> 0.164 174.0
Al (mp-134) <1 1 0> <1 0 1> 0.167 346.3
LiAlO2 (mp-3427) <1 1 0> <1 1 1> 0.170 232.0
TiO2 (mp-2657) <1 1 1> <1 0 1> 0.182 86.6
PbSe (mp-2201) <1 0 0> <0 0 1> 0.188 39.2
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.188 163.7
LiAlO2 (mp-3427) <1 1 1> <1 0 1> 0.201 216.4
KTaO3 (mp-3614) <1 1 0> <1 0 1> 0.203 346.3
CdSe (mp-2691) <1 1 0> <1 1 0> 0.204 54.6
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.208 156.9
SrTiO3 (mp-4651) <1 0 1> <1 0 1> 0.217 216.4
TePb (mp-19717) <1 0 0> <1 1 1> 0.218 174.0
GaSb (mp-1156) <1 1 0> <1 1 0> 0.218 54.6
SiC (mp-8062) <1 1 0> <1 1 0> 0.223 54.6
C (mp-66) <1 1 0> <1 1 0> 0.231 54.6
GaTe (mp-542812) <1 0 -1> <1 1 1> 0.240 232.0
AlN (mp-661) <0 0 1> <0 0 1> 0.249 137.3
PbSe (mp-2201) <1 1 0> <1 1 0> 0.250 54.6
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.263 54.6
GdScO3 (mp-5690) <0 1 1> <1 0 1> 0.272 216.4
GaSb (mp-1156) <1 0 0> <0 0 1> 0.275 39.2
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.278 115.8
InAs (mp-20305) <1 1 0> <1 1 0> 0.283 54.6
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.292 347.3
CdTe (mp-406) <1 0 0> <1 1 1> 0.295 174.0
CaCO3 (mp-3953) <1 1 1> <1 0 0> 0.325 154.3
InSb (mp-20012) <1 0 0> <1 1 1> 0.331 174.0
Te2W (mp-22693) <0 0 1> <1 1 0> 0.332 109.1
TbScO3 (mp-31119) <0 1 1> <1 0 1> 0.344 216.4
Ag (mp-124) <1 1 0> <1 1 0> 0.348 218.3
C (mp-48) <1 0 0> <1 0 1> 0.350 303.0
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.356 308.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
606 104 135 0 0 0
104 606 135 0 0 0
135 135 565 0 0 0
0 0 0 92 0 0
0 0 0 0 92 0
0 0 0 0 0 112
Compliance Tensor Sij (10-12Pa-1)
1.8 -0.2 -0.4 0 0 0
-0.2 1.8 -0.4 0 0 0
-0.4 -0.4 1.9 0 0 0
0 0 0 10.9 0 0
0 0 0 0 10.9 0
0 0 0 0 0 8.9
Shear Modulus GV
153 GPa
Bulk Modulus KV
280 GPa
Shear Modulus GR
127 GPa
Bulk Modulus KR
280 GPa
Shear Modulus GVRH
140 GPa
Bulk Modulus KVRH
280 GPa
Elastic Anisotropy
1.00
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
30
U Values
--
Pseudopotentials
VASP PAW: Nb_pv N
Final Energy/Atom
-10.2605 eV
Corrected Energy
-71.8232 eV
-71.8232 eV = -71.8232 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 76389

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)