material

WN
ID:

mp-991
DOI:

10.17188/1316970

Tags: Tungsten(III) nitride - delta 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
Unknown
Formation Energy / Atom
-0.261 eV

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

Energy Above Hull / Atom
0.130 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
15.77 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
P6m2 [187]
Hall
P 6 2
Point Group
6m2
Crystal System
hexagonal

Band Structure

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

sign indicates spin ↑ ↓

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%)

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]
LaF3 (mp-905) <0 0 1> <0 0 1> 0.008 136.1
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.018 28.7
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.018 28.7
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.045 229.2
ZrO2 (mp-2858) <1 0 1> <1 1 1> 0.051 129.3
GaSe (mp-1943) <0 0 1> <0 0 1> 0.063 50.1
InP (mp-20351) <1 0 0> <1 0 0> 0.085 142.2
LiF (mp-1138) <1 1 1> <0 0 1> 0.085 28.7
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.088 66.9
Ni (mp-23) <1 1 1> <0 0 1> 0.089 21.5
LiF (mp-1138) <1 0 0> <1 0 0> 0.096 16.7
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.096 188.3
CdSe (mp-2691) <1 1 0> <1 1 0> 0.097 217.3
LiAlO2 (mp-3427) <1 0 1> <1 1 1> 0.097 129.3
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.103 179.1
TePb (mp-19717) <1 1 1> <0 0 1> 0.106 222.1
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.107 114.6
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.111 93.1
CdS (mp-672) <1 1 1> <1 0 0> 0.117 209.1
SiC (mp-7631) <1 1 1> <1 0 1> 0.123 165.2
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.126 192.4
GaSb (mp-1156) <1 1 0> <1 1 0> 0.134 217.3
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.136 108.7
ZrO2 (mp-2858) <1 1 0> <1 0 1> 0.149 198.2
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.155 301.1
GaN (mp-804) <1 1 1> <0 0 1> 0.156 214.9
MgO (mp-1265) <1 1 1> <0 0 1> 0.161 93.1
Ge (mp-32) <1 0 0> <1 0 0> 0.162 33.5
GaP (mp-2490) <1 1 0> <1 0 0> 0.165 301.1
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.171 133.8
WSe2 (mp-1821) <1 1 0> <0 0 1> 0.171 86.0
YVO4 (mp-19133) <1 0 1> <1 0 1> 0.183 275.3
PbSe (mp-2201) <1 1 0> <1 1 0> 0.198 217.3
SiC (mp-11714) <1 0 1> <0 0 1> 0.198 229.2
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.225 229.2
YVO4 (mp-19133) <1 1 1> <1 0 1> 0.250 165.2
Al (mp-134) <1 1 1> <0 0 1> 0.261 28.7
MoSe2 (mp-1634) <1 1 0> <1 0 1> 0.262 88.1
LaF3 (mp-905) <1 0 1> <1 0 0> 0.270 142.2
GaAs (mp-2534) <1 0 0> <1 0 0> 0.288 33.5
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.294 93.1
NaCl (mp-22862) <1 1 0> <0 0 1> 0.295 229.2
CdS (mp-672) <1 1 0> <1 1 0> 0.302 246.3
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.306 114.6
MgF2 (mp-1249) <1 1 0> <1 0 1> 0.314 165.2
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.322 234.2
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.322 21.5
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.325 114.6
Mg (mp-153) <1 1 1> <0 0 1> 0.337 214.9
TiO2 (mp-390) <1 1 1> <1 0 0> 0.349 267.6
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
634 196 261 0 0 0
196 634 261 0 0 0
261 261 683 0 0 0
0 0 0 92 0 0
0 0 0 0 92 0
0 0 0 0 0 219
Compliance Tensor Sij (10-12Pa-1)
1.9 -0.3 -0.6 0 0 0
-0.3 1.9 -0.6 0 0 0
-0.6 -0.6 1.9 0 0 0
0 0 0 10.8 0 0
0 0 0 0 10.8 0
0 0 0 0 0 4.6
Shear Modulus GV
163 GPa
Bulk Modulus KV
376 GPa
Shear Modulus GR
139 GPa
Bulk Modulus KR
374 GPa
Shear Modulus GVRH
151 GPa
Bulk Modulus KVRH
375 GPa
Elastic Anisotropy
0.88
Poisson's Ratio
0.32

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TcB (mp-1002188) 0.0276 0.103 2
TcN (mp-998900) 0.0105 0.336 2
NbS (mp-2243) 0.0298 0.082 2
TaS (mp-10628) 0.0148 0.211 2
TiO (mp-755264) 0.0333 0.056 2
FeWN2 (mp-29076) 0.5694 0.000 3
NaNbSe2 (mp-7939) 0.5978 0.000 3
Ca3SiBr2 (mp-567974) 0.6128 0.254 3
LiNbSe2 (mp-1025496) 0.5832 0.000 3
NaNbS2 (mp-7937) 0.5955 0.000 3
Li (mp-604313) 0.5140 0.282 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
70
U Values
--
Pseudopotentials
VASP PAW: N W_pv
Final Energy/Atom
-10.7167 eV
Corrected Energy
-21.4334 eV
-21.4334 eV = -21.4334 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 76005
  • 644869
Submitted by

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)