material

WN2

ID:

mp-754628

DOI:

10.17188/1289495


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
-0.464 eV

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

Energy Above Hull / Atom
0.058 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
4.89 g/cm3

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

Decomposes To
WN2
Band Gap
0.835 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
Pna21 [33]
Hall
P 2c 2n
Point Group
mm2
Crystal System
orthorhombic

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
CdS (mp-672) <1 0 0> <1 1 1> 0.033 231.1
Ag (mp-124) <1 1 1> <0 1 1> 0.064 59.6
Bi2Te3 (mp-34202) <0 0 1> <0 1 1> 0.075 119.1
MoSe2 (mp-1634) <1 0 0> <1 1 1> 0.085 154.1
C (mp-66) <1 1 1> <0 1 1> 0.093 178.7
InP (mp-20351) <1 0 0> <0 0 1> 0.100 35.4
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.106 205.3
NdGaO3 (mp-3196) <0 0 1> <1 1 0> 0.110 273.7
Ga2O3 (mp-886) <0 1 0> <0 1 0> 0.112 143.7
CaCO3 (mp-3953) <0 0 1> <0 1 1> 0.114 178.7
NaCl (mp-22862) <1 1 0> <1 1 0> 0.114 136.9
NaCl (mp-22862) <1 1 1> <0 1 0> 0.127 335.3
ZnO (mp-2133) <1 0 0> <0 1 0> 0.128 191.6
GaSe (mp-1943) <0 0 1> <0 1 1> 0.132 178.7
MgF2 (mp-1249) <1 1 1> <0 1 0> 0.136 335.3
AlN (mp-661) <1 0 0> <1 1 0> 0.145 205.3
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.146 283.0
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.149 318.4
C (mp-66) <1 1 0> <0 1 1> 0.160 178.7
C (mp-48) <0 0 1> <1 1 1> 0.160 231.1
Au (mp-81) <1 1 1> <0 1 1> 0.162 59.6
CaF2 (mp-2741) <1 0 0> <1 1 0> 0.166 273.7
GaP (mp-2490) <1 0 0> <1 1 0> 0.170 273.7
PbS (mp-21276) <1 1 0> <1 1 1> 0.180 154.1
Fe2O3 (mp-24972) <1 0 1> <0 1 1> 0.183 297.8
GdScO3 (mp-5690) <0 0 1> <0 1 0> 0.207 95.8
C (mp-66) <1 0 0> <0 1 0> 0.210 191.6
LiAlO2 (mp-3427) <1 1 1> <1 1 0> 0.211 273.7
Cu (mp-30) <1 1 1> <0 1 1> 0.220 178.7
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.226 68.4
ZnO (mp-2133) <1 1 0> <1 1 0> 0.226 273.7
GaN (mp-804) <1 1 0> <0 0 1> 0.234 318.4
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.234 176.9
Ni (mp-23) <1 0 0> <0 1 1> 0.235 297.8
BN (mp-984) <1 1 0> <0 1 1> 0.243 238.2
ZrO2 (mp-2858) <1 0 1> <0 0 1> 0.277 212.3
Mg (mp-153) <1 1 0> <0 0 1> 0.292 318.4
TbScO3 (mp-31119) <1 1 0> <0 1 0> 0.294 191.6
GdScO3 (mp-5690) <1 1 0> <0 1 0> 0.296 191.6
MgAl2O4 (mp-3536) <1 1 0> <0 1 0> 0.303 95.8
TbScO3 (mp-31119) <0 0 1> <0 1 0> 0.306 95.8
BaTiO3 (mp-5986) <1 1 1> <1 1 1> 0.313 231.1
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.317 97.7
C (mp-48) <1 1 1> <0 1 0> 0.320 239.5
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.327 176.9
LiF (mp-1138) <1 1 0> <0 1 0> 0.331 47.9
BN (mp-984) <0 0 1> <0 0 1> 0.335 247.6
Au (mp-81) <1 0 0> <0 0 1> 0.338 35.4
SiC (mp-11714) <1 1 0> <1 1 0> 0.340 273.7
TeO2 (mp-2125) <1 1 1> <1 1 0> 0.341 205.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
159 108 97 0 0 0
108 147 108 0 0 0
97 108 159 0 0 0
0 0 0 31 0 0
0 0 0 0 20 0
0 0 0 0 0 31
Compliance Tensor Sij (10-12Pa-1)
13.3 -7.6 -3 0 0 0
-7.6 18.1 -7.6 0 0 0
-3 -7.6 13.3 0 0 0
0 0 0 32.6 0 0
0 0 0 0 51.1 0
0 0 0 0 0 32.6
Shear Modulus GV
26 GPa
Bulk Modulus KV
121 GPa
Shear Modulus GR
25 GPa
Bulk Modulus KR
121 GPa
Shear Modulus GVRH
26 GPa
Bulk Modulus KVRH
121 GPa
Elastic Anisotropy
0.25
Poisson's Ratio
0.40

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 -0.01050 0.00000
0.00000 0.00000 0.00000 -0.13393 0.00000 0.00000
-0.00548 -0.07674 0.12552 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.12552 C/m2
Crystallographic Direction vmax
0.00000
0.00000
1.00000

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
18
U Values
--
Pseudopotentials
VASP PAW: W_pv N
Final Energy/Atom
-10.0849 eV
Corrected Energy
-121.0186 eV
-121.0186 eV = -121.0186 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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User remarks:
  • supplementary compounds from MIT matgen database

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)