material

WN2
ID:

mvc-15427
DOI:

10.17188/1339717

Warnings: [?]
  1. Volume change > 20.0%

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
-0.350 eV

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

Energy Above Hull / Atom
0.171 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
9.18 g/cm3

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

Decomposes To
WN2
Band Gap
0.028 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
C2/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic
We have not yet calculated a detailed bandstructure for this material
  • 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:
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> <0 0 1> 207.6
AlN (mp-661) <1 0 0> <1 0 -1> 194.0
AlN (mp-661) <1 0 1> <1 0 1> 147.0
AlN (mp-661) <1 1 0> <1 1 -1> 55.8
CeO2 (mp-20194) <1 1 1> <1 0 0> 151.2
LaAlO3 (mp-2920) <1 0 0> <1 1 -1> 223.1
LaAlO3 (mp-2920) <1 0 1> <1 1 0> 299.8
LaAlO3 (mp-2920) <1 1 0> <1 0 1> 245.0
AlN (mp-661) <0 0 1> <1 1 -1> 167.3
AlN (mp-661) <1 1 1> <1 0 0> 226.8
CeO2 (mp-20194) <1 0 0> <1 1 -1> 278.8
CeO2 (mp-20194) <1 1 0> <1 1 1> 126.6
GaAs (mp-2534) <1 0 0> <0 1 0> 160.3
GaAs (mp-2534) <1 1 0> <1 1 1> 189.9
GaAs (mp-2534) <1 1 1> <1 0 0> 272.2
BaF2 (mp-1029) <1 0 0> <1 0 1> 245.0
BaF2 (mp-1029) <1 1 0> <0 0 1> 166.1
GaN (mp-804) <0 0 1> <1 0 0> 151.2
GaN (mp-804) <1 0 0> <1 0 0> 181.5
GaN (mp-804) <1 0 1> <1 1 0> 214.1
GaN (mp-804) <1 1 0> <1 0 0> 196.6
GaN (mp-804) <1 1 1> <0 0 1> 124.6
SiO2 (mp-6930) <0 0 1> <1 0 0> 241.9
SiO2 (mp-6930) <1 0 0> <1 1 -1> 55.8
SiO2 (mp-6930) <1 0 1> <1 0 0> 241.9
SiO2 (mp-6930) <1 1 0> <1 1 1> 189.9
SiO2 (mp-6930) <1 1 1> <0 0 1> 166.1
KCl (mp-23193) <1 0 0> <1 0 1> 245.0
KCl (mp-23193) <1 1 0> <0 0 1> 166.1
DyScO3 (mp-31120) <0 0 1> <1 1 1> 63.3
DyScO3 (mp-31120) <0 1 0> <1 0 0> 211.7
DyScO3 (mp-31120) <0 1 1> <1 1 -1> 55.8
DyScO3 (mp-31120) <1 0 0> <1 1 -1> 278.8
DyScO3 (mp-31120) <1 0 1> <1 0 0> 226.8
DyScO3 (mp-31120) <1 1 0> <1 0 0> 257.1
DyScO3 (mp-31120) <1 1 1> <1 1 -1> 223.1
InAs (mp-20305) <1 0 0> <1 1 0> 299.8
InAs (mp-20305) <1 1 0> <0 0 1> 166.1
InAs (mp-20305) <1 1 1> <0 0 1> 332.2
ZnSe (mp-1190) <1 0 0> <0 1 0> 160.3
ZnSe (mp-1190) <1 1 0> <1 1 1> 189.9
ZnSe (mp-1190) <1 1 1> <1 0 0> 272.2
KTaO3 (mp-3614) <1 0 0> <0 1 0> 80.1
KTaO3 (mp-3614) <1 1 0> <1 0 0> 45.4
KTaO3 (mp-3614) <1 1 1> <1 0 -1> 116.4
CdS (mp-672) <0 0 1> <1 0 -1> 194.0
CdS (mp-672) <1 0 0> <1 0 0> 166.3
CdS (mp-672) <1 0 1> <1 1 0> 171.3
CdS (mp-672) <1 1 0> <0 0 1> 249.1
CdS (mp-672) <1 1 1> <1 1 0> 214.1
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

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Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
YCr(WO4)2 (mvc-807) 0.5175 0.069 4
CaNiWO6 (mvc-14986) 0.4532 0.293 4
LiV(OF)2 (mp-764229) 0.4672 0.027 4
LiV3O5F3 (mp-764776) 0.5049 0.044 4
LiFe5(OF2)4 (mp-782691) 0.5074 0.068 4
TiO2 (mp-390) 0.3722 0.006 2
BiO2 (mp-755137) 0.4061 0.021 2
TiO2 (mp-1840) 0.4329 0.020 2
TiO2 (mp-34688) 0.4322 0.014 2
ZrO2 (mp-754403) 0.3543 0.016 2
MgWO4 (mp-609151) 0.3544 0.027 3
TiCrO4 (mp-773450) 0.3710 0.073 3
TiSnO4 (mp-773864) 0.4130 0.066 3
LiFeF4 (mp-777785) 0.3700 0.066 3
TiVO4 (mp-780818) 0.3850 0.102 3
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
108
U Values
--
Pseudopotentials
VASP PAW: W_pv N
Final Energy/Atom
-9.9712 eV
Corrected Energy
-59.8273 eV
-59.8273 eV = -59.8273 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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User remarks:
  • ion_substituition

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)