material

WN2

ID:

mp-754629

DOI:

10.17188/1289496


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
-0.453 eV

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

Energy Above Hull / Atom
0.069 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
5.76 g/cm3

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

Decomposes To
WN2
Band Gap
1.007 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
P3121 [152]
Hall
P 31 2"
Point Group
32
Crystal System
trigonal

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]
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.000 115.7
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.002 260.3
LiF (mp-1138) <1 1 1> <0 0 1> 0.002 28.9
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.002 253.5
C (mp-48) <1 0 1> <1 0 1> 0.008 139.9
PbSe (mp-2201) <1 1 1> <0 0 1> 0.017 202.5
CdS (mp-672) <1 0 1> <1 0 0> 0.019 292.7
GaAs (mp-2534) <1 0 0> <0 0 1> 0.020 231.4
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.023 28.9
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.023 86.8
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.023 28.9
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.025 231.4
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.026 115.7
CdTe (mp-406) <1 1 0> <1 0 1> 0.028 186.6
InSb (mp-20012) <1 1 0> <1 0 1> 0.028 186.6
GaN (mp-804) <0 0 1> <0 0 1> 0.029 115.7
BaF2 (mp-1029) <1 0 0> <1 1 0> 0.032 316.9
Al2O3 (mp-1143) <1 0 1> <1 0 0> 0.034 329.3
ZrO2 (mp-2858) <1 1 0> <1 1 1> 0.035 278.6
Ge (mp-32) <1 0 0> <0 0 1> 0.035 231.4
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.035 182.9
GaSb (mp-1156) <1 1 1> <0 0 1> 0.038 202.5
BN (mp-984) <0 0 1> <0 0 1> 0.042 86.8
Ni (mp-23) <1 1 0> <1 0 1> 0.043 139.9
DyScO3 (mp-31120) <1 0 0> <1 0 0> 0.051 182.9
BN (mp-984) <1 0 0> <1 0 0> 0.055 292.7
AlN (mp-661) <0 0 1> <0 0 1> 0.060 260.3
WS2 (mp-224) <0 0 1> <0 0 1> 0.060 115.7
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.061 115.7
CdSe (mp-2691) <1 1 1> <0 0 1> 0.061 202.5
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.061 86.8
ZnSe (mp-1190) <1 1 0> <1 1 1> 0.063 139.3
MoSe2 (mp-1634) <1 0 1> <1 1 0> 0.074 316.9
WS2 (mp-224) <1 0 1> <1 0 0> 0.075 182.9
Te2W (mp-22693) <0 0 1> <1 0 0> 0.079 109.8
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.080 231.4
TbScO3 (mp-31119) <1 0 0> <1 0 0> 0.084 182.9
C (mp-66) <1 0 0> <0 0 1> 0.084 202.5
Al (mp-134) <1 1 0> <0 0 1> 0.085 115.7
GaAs (mp-2534) <1 1 0> <1 1 1> 0.087 139.3
AlN (mp-661) <1 0 0> <1 1 0> 0.098 63.4
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.111 115.7
DyScO3 (mp-31120) <0 0 1> <1 0 1> 0.113 93.3
MgF2 (mp-1249) <1 1 0> <1 0 1> 0.115 186.6
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.116 202.5
C (mp-48) <1 0 0> <1 1 0> 0.117 253.5
ZrO2 (mp-2858) <1 0 -1> <1 0 1> 0.125 326.5
Mg (mp-153) <0 0 1> <0 0 1> 0.128 115.7
Ge (mp-32) <1 1 0> <1 1 1> 0.148 139.3
MgO (mp-1265) <1 1 0> <1 1 1> 0.150 278.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
137 77 89 0 0 -0
77 137 89 0 -0 -0
89 89 147 0 0 0
-0 0 0 23 -0 -0
0 0 0 -0 23 0
-0 -0 0 0 -0 30
Compliance Tensor Sij (10-12Pa-1)
13 -3.6 -5.8 0 0 0
-3.6 13 -5.8 0 0 0
-5.8 -5.8 13.8 0 0 0
0 0 0 43.6 0 0
0 0 0 0 43.6 0
0 0 0 0 0 33.2
Shear Modulus GV
26 GPa
Bulk Modulus KV
103 GPa
Shear Modulus GR
26 GPa
Bulk Modulus KR
103 GPa
Shear Modulus GVRH
26 GPa
Bulk Modulus KVRH
103 GPa
Elastic Anisotropy
0.09
Poisson's Ratio
0.38

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.10777 -0.10777 0.00000 0.16315 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.16315 -0.10777
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.10777 C/m2
Crystallographic Direction vmax
1.00000
0.00000
0.00000

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
112
U Values
--
Pseudopotentials
VASP PAW: W_pv N
Final Energy/Atom
-10.0739 eV
Corrected Energy
-90.6654 eV
-90.6654 eV = -90.6654 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)