WN2
Traditional Materials TRA Elasticity Data ELAMP-ID: mp-8101 · Space group: R-3m (#166)
Basic Information
Formula
WN2
MP-ID
mp-8101
Elements
2
Sites
3
Density
11.7450
g/cm³
Volume
29.95
ų
Cell a
3.6777
Å
Cell b
3.6777
Å
Cell c
3.6777
Å
α Angle
53.65
°
β Angle
53.65
°
γ Angle
53.65
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hR
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 23)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 28.44 | 3.1389 | 43.8 | (1,1,1) |
| 32.57 | 2.7495 | 100.0 | (1,0,0) |
| 36.63 | 2.4535 | 52.3 | (1,1,0) |
| 50.08 | 1.8214 | 37.5 | (2,1,1) |
| 55.35 | 1.6597 | 9.3 | (1,-1,0) |
| 55.35 | 1.6597 | 18.5 | (1,0,-1) |
| 58.60 | 1.5754 | 13.3 | (2,1,2) |
| 58.60 | 1.5754 | 6.7 | (2,2,1) |
| 58.84 | 1.5694 | 4.9 | (2,2,2) |
| 63.39 | 1.4672 | 18.9 | (2,0,1) |
| 63.39 | 1.4672 | 9.5 | (2,1,0) |
| 65.72 | 1.4209 | 9.0 | (1,-1,1) |
| 65.72 | 1.4209 | 4.5 | (1,1,-1) |
| 68.22 | 1.3747 | 9.5 | (2,0,0) |
| 77.87 | 1.2268 | 6.6 | (2,0,2) |
| 77.87 | 1.2268 | 3.3 | (2,2,0) |
| 78.50 | 1.2184 | 2.5 | (2,2,3) |
| 78.50 | 1.2184 | 5.0 | (3,2,2) |
| 84.86 | 1.1426 | 2.4 | (1,1,3) |
| 84.86 | 1.1426 | 4.8 | (3,1,1) |
| 85.07 | 1.1403 | 3.7 | (2,1,3) |
| 85.07 | 1.1403 | 3.7 | (3,1,2) |
| 85.07 | 1.1403 | 3.7 | (3,2,1) |
Energy Properties
Formation Energy/atom
0.19679
eV/atom
Energy/atom
-23.01164
eV/atom
Energy above Hull
0.6612
eV/atom
Uncorrected Energy
-9.5144
eV/atom
Volume/atom
9.98
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
311.395
GPa
GVRH
69.541
GPa
Young's Modulus E
194.169
GPa
Poisson Ratio ν
0.396
Pugh Ratio K/G
4.478
Vickers Hardness Est.
1.140
GPa
Ductility
Brittle
Anisotropy
4.739
Lame λ
265.034
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
N · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.667
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.503
Family
Binary Alloy
Matrix Element
N · 0.667
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
4.7390
Homogeneous Poisson ν
0.3960
Debye Temperature
380.5
K
Sound Velocity
2,753.1
m/s
Homogeneity
0.3960
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-8101
Reference Citation
The crystal structure and related material properties of WN2 were obtained from the Materials Project database (MP-ID: mp-8101, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_WN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67768148
_cell_length_b 3.67768148
_cell_length_c 3.67768194
_cell_angle_alpha 53.65354859
_cell_angle_beta 53.65354859
_cell_angle_gamma 53.65355623
_symmetry_Int_Tables_number 1
_chemical_formula_structural WN2
_chemical_formula_sum 'W1 N2'
_cell_volume 29.95238948
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
W W0 1 0.00000000 0.00000000 0.00000000 1.0
N N1 1 0.75951600 0.75951600 0.75951600 1.0
N N2 1 0.24048400 0.24048400 0.24048400 1.0
