material

WN2

ID:

mp-999549

DOI:

10.17188/1317608


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
-0.521 eV

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

Energy Above Hull / Atom
0.000 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
12.07 g/cm3

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

Decomposes To
Stable
Band Gap
1.070 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 ↑ ↓

  • 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]
GaSb (mp-1156) <1 1 1> <0 0 1> 0.000 67.0
CdSe (mp-2691) <1 1 1> <0 0 1> 0.002 67.0
Ge (mp-32) <1 1 1> <0 0 1> 0.006 230.6
TePb (mp-19717) <1 0 0> <1 0 0> 0.007 172.3
PbSe (mp-2201) <1 1 1> <0 0 1> 0.011 67.0
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.020 137.8
Si (mp-149) <1 1 1> <0 0 1> 0.032 52.1
SiO2 (mp-6930) <1 1 0> <1 0 1> 0.036 95.8
Ga2O3 (mp-886) <1 1 0> <1 0 1> 0.037 219.0
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.038 52.1
GaAs (mp-2534) <1 1 1> <0 0 1> 0.051 230.6
PbS (mp-21276) <1 1 1> <0 0 1> 0.055 186.0
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.063 183.8
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.066 218.2
Ag (mp-124) <1 1 1> <0 0 1> 0.066 29.8
C (mp-66) <1 1 1> <0 0 1> 0.080 22.3
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.083 91.9
GaP (mp-2490) <1 1 1> <0 0 1> 0.083 52.1
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.083 183.8
InSb (mp-20012) <1 1 1> <0 0 1> 0.085 230.6
InP (mp-20351) <1 1 1> <0 0 1> 0.086 186.0
WS2 (mp-224) <1 0 1> <0 0 1> 0.093 186.0
CsI (mp-614603) <1 0 0> <1 0 0> 0.093 183.8
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.101 230.6
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.103 22.3
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.107 137.8
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.110 141.3
CdTe (mp-406) <1 1 1> <0 0 1> 0.112 230.6
LiAlO2 (mp-3427) <1 1 0> <1 0 1> 0.118 328.4
InP (mp-20351) <1 0 0> <1 1 1> 0.118 106.2
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.119 319.9
C (mp-66) <1 0 0> <1 1 1> 0.122 63.7
SrTiO3 (mp-4651) <1 1 1> <1 0 0> 0.122 68.9
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.125 67.0
InAs (mp-20305) <1 1 1> <0 0 1> 0.152 67.0
GdScO3 (mp-5690) <1 1 1> <1 0 0> 0.159 287.2
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.167 52.1
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.173 52.1
NdGaO3 (mp-3196) <1 1 1> <1 0 0> 0.173 68.9
GaP (mp-2490) <1 0 0> <1 0 0> 0.174 91.9
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.174 186.0
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.186 96.7
Au (mp-81) <1 1 1> <0 0 1> 0.189 29.8
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.199 91.9
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.202 54.7
AlN (mp-661) <1 0 1> <1 1 0> 0.217 159.2
CdWO4 (mp-19387) <1 1 1> <1 0 1> 0.217 205.3
SiO2 (mp-6930) <1 0 1> <1 1 1> 0.240 106.2
CaCO3 (mp-3953) <1 0 1> <1 1 0> 0.250 179.1
Cu (mp-30) <1 1 1> <0 0 1> 0.260 22.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
577 184 195 0 0 0
184 577 195 0 0 0
195 195 956 0 0 0
0 0 0 221 0 0
0 0 0 0 221 0
0 0 0 0 0 197
Compliance Tensor Sij (10-12Pa-1)
2 -0.5 -0.3 0 0 0
-0.5 2 -0.3 0 0 0
-0.3 -0.3 1.2 0 0 0
0 0 0 4.5 0 0
0 0 0 0 4.5 0
0 0 0 0 0 5.1
Shear Modulus GV
230 GPa
Bulk Modulus KV
362 GPa
Shear Modulus GR
222 GPa
Bulk Modulus KR
344 GPa
Shear Modulus GVRH
226 GPa
Bulk Modulus KVRH
353 GPa
Elastic Anisotropy
0.24
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
84
U Values
--
Pseudopotentials
VASP PAW: W_pv N
Final Energy/Atom
-10.1426 eV
Corrected Energy
-30.4278 eV
-30.4278 eV = -30.4278 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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User remarks:
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  • MP user submission

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)