material

WN

ID:

mp-1001828

DOI:

10.17188/1273047


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
0.010 eV

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

Energy Above Hull / Atom
0.401 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
12.87 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
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%)

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
LaAlO3 (mp-2920) <0 0 1> <1 1 0> 123.6
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 123.6
LaAlO3 (mp-2920) <1 1 1> <1 1 0> 123.6
AlN (mp-661) <0 0 1> <1 0 0> 174.8
AlN (mp-661) <1 0 0> <1 0 0> 284.0
AlN (mp-661) <1 0 1> <1 1 1> 264.9
AlN (mp-661) <1 1 0> <1 1 0> 247.2
CeO2 (mp-20194) <1 0 0> <1 0 0> 284.0
CeO2 (mp-20194) <1 1 0> <1 1 0> 123.6
CeO2 (mp-20194) <1 1 1> <1 1 1> 151.4
GaAs (mp-2534) <1 0 0> <1 0 0> 174.8
GaAs (mp-2534) <1 1 0> <1 1 0> 92.7
BaF2 (mp-1029) <1 0 0> <1 0 0> 196.6
BaF2 (mp-1029) <1 1 0> <1 1 0> 339.8
BaF2 (mp-1029) <1 1 1> <1 1 1> 264.9
GaN (mp-804) <0 0 1> <1 0 0> 109.2
GaN (mp-804) <1 0 0> <1 0 0> 240.3
GaN (mp-804) <1 0 1> <1 0 0> 152.9
GaN (mp-804) <1 1 0> <1 1 0> 339.8
SiO2 (mp-6930) <0 0 1> <1 1 1> 151.4
SiO2 (mp-6930) <1 0 0> <1 1 0> 247.2
SiO2 (mp-6930) <1 0 1> <1 0 0> 174.8
SiO2 (mp-6930) <1 1 0> <1 0 0> 240.3
KCl (mp-23193) <1 0 0> <1 0 0> 196.6
DyScO3 (mp-31120) <0 0 1> <1 1 1> 189.2
DyScO3 (mp-31120) <1 0 0> <1 1 0> 92.7
InAs (mp-20305) <1 0 0> <1 0 0> 196.6
InAs (mp-20305) <1 1 0> <1 1 0> 339.8
InAs (mp-20305) <1 1 1> <1 1 1> 264.9
ZnSe (mp-1190) <1 0 0> <1 0 0> 174.8
ZnSe (mp-1190) <1 1 0> <1 1 0> 92.7
KTaO3 (mp-3614) <1 0 0> <1 0 0> 218.5
KTaO3 (mp-3614) <1 1 0> <1 1 0> 92.7
KTaO3 (mp-3614) <1 1 1> <1 1 1> 113.5
NaCl (mp-22862) <1 0 0> <1 1 1> 189.2
NaCl (mp-22862) <1 1 0> <1 1 0> 92.7
ZrO2 (mp-2858) <0 0 1> <1 0 0> 109.2
ZrO2 (mp-2858) <0 1 0> <1 1 0> 247.2
ZrO2 (mp-2858) <0 1 1> <1 0 0> 371.4
ZrO2 (mp-2858) <1 0 0> <1 1 0> 339.8
ZrO2 (mp-2858) <1 1 0> <1 0 0> 196.6
ZrO2 (mp-2858) <1 1 1> <1 1 0> 216.3
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 109.2
CaCO3 (mp-3953) <0 0 1> <1 1 1> 151.4
YAlO3 (mp-3792) <0 0 1> <1 1 0> 247.2
YAlO3 (mp-3792) <0 1 0> <1 1 0> 123.6
YAlO3 (mp-3792) <0 1 1> <1 1 0> 247.2
YAlO3 (mp-3792) <1 0 0> <1 0 0> 327.7
YAlO3 (mp-3792) <1 0 1> <1 1 0> 247.2
CdS (mp-672) <0 0 1> <1 0 0> 284.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
260 290 290 0 0 0
290 260 290 0 0 0
290 290 260 0 0 0
0 0 0 -241 0 0
0 0 0 0 -241 0
0 0 0 0 0 -241
Compliance Tensor Sij (10-12Pa-1)
-21.7 11.5 11.5 0 0 0
11.5 -21.7 11.5 0 0 0
11.5 11.5 -21.7 0 0 0
0 0 0 -4.2 0 0
0 0 0 0 -4.2 0
0 0 0 0 0 -4.2
Shear Modulus GV
-150 GPa
Bulk Modulus KV
280 GPa
Shear Modulus GR
-34 GPa
Bulk Modulus KR
280 GPa
Shear Modulus GVRH
-92 GPa
Bulk Modulus KVRH
280 GPa
Elastic Anisotropy
16.84
Poisson's Ratio
0.69

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CoSi(CuS2)2 (mp-11769) 0.0805 0.074 4
MnAg2GeTe4 (mp-1025568) 0.1211 0.007 4
FeSi(CuSe2)2 (mp-1025510) 0.0826 0.055 4
FeCu2GeS4 (mp-22053) 0.0166 0.041 4
CoCu2GeS4 (mp-6498) 0.0349 0.061 4
OsC (mp-1009540) 0.0000 0.711 2
TcC (mp-1009848) 0.0000 0.556 2
TaN (mp-1009833) 0.0000 0.493 2
ReN (mp-1002209) 0.0000 0.448 2
NbN (mp-1018142) 0.0000 0.421 2
AlCuSe2 (mvc-16085) 0.0155 0.000 3
CdSnSb2 (mp-10063) 0.0155 0.000 3
AlCuSe2 (mp-8016) 0.0154 0.000 3
ZnGeAs2 (mp-4008) 0.0114 0.000 3
GaCuS2 (mp-5238) 0.0123 0.000 3
Ge (mp-32) 0.0000 0.000 1
C (mp-66) 0.0000 0.136 1
Si (mp-149) 0.0000 0.000 1
Sn (mp-117) 0.0000 0.000 1
Se (mp-12771) 0.0000 0.509 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
60
U Values
--
Pseudopotentials
VASP PAW: W_pv N
Final Energy/Atom
-10.4459 eV
Corrected Energy
-20.8918 eV
-20.8918 eV = -20.8918 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)