material

WN

ID:

mp-569228

DOI:

10.17188/1274994


Tags: Tungsten nitride (1/1) - rocksalt type, unstable Tungsten 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
Non-magnetic
Formation Energy / Atom
0.148 eV

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

Energy Above Hull / Atom
0.539 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
15.78 g/cm3

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

Decomposes To
WN2 + W
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]
BaTiO3 (mp-5986) <1 0 0> <1 0 0> -0.701 152.5
AlN (mp-661) <1 0 0> <1 0 0> -0.210 95.3
YAlO3 (mp-3792) <1 0 0> <1 1 0> -0.058 80.9
Mg (mp-153) <1 0 1> <1 1 0> -0.044 188.7
YVO4 (mp-19133) <1 0 0> <1 0 0> -0.042 228.8
LiGaO2 (mp-5854) <1 1 0> <1 1 0> -0.041 242.7
CdWO4 (mp-19387) <1 0 1> <1 0 0> -0.027 133.5
ZnO (mp-2133) <1 1 0> <1 1 0> -0.009 242.7
CaCO3 (mp-3953) <1 0 1> <1 1 0> -0.002 269.6
Te2Mo (mp-602) <1 1 1> <1 0 0> -0.000 95.3
InAs (mp-20305) <1 1 0> <1 1 0> 0.005 53.9
InAs (mp-20305) <1 0 0> <1 0 0> 0.006 38.1
CaCO3 (mp-3953) <1 1 1> <1 0 0> 0.009 152.5
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.009 152.5
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.011 343.2
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.011 53.9
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.013 38.1
CsI (mp-614603) <1 0 0> <1 0 0> 0.014 247.9
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.014 33.0
Ga2O3 (mp-886) <1 0 -1> <1 1 1> 0.016 231.2
SiC (mp-11714) <0 0 1> <1 1 1> 0.018 33.0
Ge (mp-32) <1 1 1> <1 1 1> 0.023 231.2
SiC (mp-7631) <0 0 1> <1 1 1> 0.024 33.0
Te2Mo (mp-602) <1 1 0> <1 1 0> 0.028 188.7
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.029 247.9
TePb (mp-19717) <1 1 0> <1 1 0> 0.029 242.7
C (mp-66) <1 1 0> <1 1 0> 0.031 53.9
TePb (mp-19717) <1 0 0> <1 0 0> 0.035 171.6
SiC (mp-8062) <1 1 1> <1 1 1> 0.038 33.0
SiC (mp-8062) <1 1 0> <1 1 0> 0.041 27.0
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.042 161.8
SiC (mp-8062) <1 0 0> <1 0 0> 0.049 19.1
ZrO2 (mp-2858) <0 0 1> <1 1 1> 0.050 165.1
GaP (mp-2490) <1 0 0> <1 0 0> 0.052 152.5
SiC (mp-11714) <1 0 0> <1 1 0> 0.059 188.7
NdGaO3 (mp-3196) <0 0 1> <1 1 0> 0.065 242.7
SiO2 (mp-6930) <1 1 1> <1 1 1> 0.066 264.2
ZrO2 (mp-2858) <1 1 0> <1 1 1> 0.067 198.1
Mg (mp-153) <1 1 0> <1 1 1> 0.072 231.2
TiO2 (mp-2657) <1 1 1> <1 1 1> 0.080 264.2
GaAs (mp-2534) <1 1 1> <1 1 1> 0.087 231.2
GaN (mp-804) <1 1 1> <1 0 0> 0.088 152.5
LiAlO2 (mp-3427) <0 0 1> <1 1 1> 0.092 165.1
CdS (mp-672) <1 1 0> <1 1 0> 0.094 296.6
LiNbO3 (mp-3731) <1 0 0> <1 1 0> 0.096 296.6
Mg (mp-153) <1 1 1> <1 0 0> 0.106 152.5
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.107 171.6
Cu (mp-30) <1 0 0> <1 0 0> 0.116 171.6
InSb (mp-20012) <1 1 1> <1 1 1> 0.128 231.2
BN (mp-984) <1 1 0> <1 0 0> 0.134 133.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
626 218 218 0 0 0
218 626 218 0 0 0
218 218 626 0 0 0
0 0 0 -82 0 0
0 0 0 0 -82 0
0 0 0 0 0 -82
Compliance Tensor Sij (10-12Pa-1)
1.9 -0.5 -0.5 0 0 0
-0.5 1.9 -0.5 0 0 0
-0.5 -0.5 1.9 0 0 0
0 0 0 -12.2 0 0
0 0 0 0 -12.2 0
0 0 0 0 0 -12.2
Shear Modulus GV
32 GPa
Bulk Modulus KV
354 GPa
Shear Modulus GR
-188 GPa
Bulk Modulus KR
354 GPa
Shear Modulus GVRH
-78 GPa
Bulk Modulus KVRH
354 GPa
Elastic Anisotropy
-5.86
Poisson's Ratio
0.62

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: W_pv N
Final Energy/Atom
-10.3074 eV
Corrected Energy
-20.6147 eV
-20.6147 eV = -20.6147 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 30381
  • 644870
  • 167861

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)