WN2

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-982734 · Space group: P4_2/mnm (#136)

Materials Project API

Basic Information

Formula

WN2

MP-ID

mp-982734

Elements

Sites

Density

10.0876

g/cm³

Volume

69.75

Å³

Cell a

4.8505

Cell b

4.8505

Cell c

2.9645

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4_2/mnm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 15)

2θ	d (Å)	I	hkl
25.98	3.4298	100.0	(1,1,0)
35.49	2.5295	78.3	(1,0,1)
37.07	2.4253	30.1	(2,0,0)
52.26	1.7506	61.9	(2,1,1)
53.43	1.7149	15.8	(2,2,0)
60.34	1.5339	17.8	(3,1,0)
62.68	1.4823	5.2	(0,0,2)
65.79	1.4195	17.4	(3,0,1)
69.03	1.3606	13.0	(1,1,2)
75.11	1.2648	8.5	(2,0,2)
78.00	1.2251	15.9	(3,2,1)
78.95	1.2126	4.6	(4,0,0)
84.80	1.1433	4.3	(3,3,0)
86.86	1.1214	8.0	(2,2,2)
89.66	1.0935	13.2	(4,1,1)

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Energy Properties

Formation Energy/atom

-0.23869

eV/atom

Energy/atom

-23.44712

eV/atom

Energy above Hull

0.2257

eV/atom

Uncorrected Energy

-9.9499

eV/atom

Volume/atom

11.62

Å³

c/a Ratio

0.6112

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

265.886

GPa

G_VRH

131.508

GPa

Young's Modulus E

338.686

GPa

Poisson Ratio ν

0.288

Pugh Ratio K/G

2.022

Vickers Hardness Est.

12.237

GPa

Ductility

Brittle

Anisotropy

2.465

Lame λ

178.214

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

Score

0.552

Family

Binary Alloy

Matrix Element

N · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

2.4650

Homogeneous Poisson ν

0.2880

Debye Temperature

529.1

Sound Velocity

4,026.8

m/s

Homogeneity

0.2880

Related Tasks

Related computation task IDs (5)

aaadefxs aaadopfj aaadwcis aaaeprte aaafbjhh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-982734

Reference Citation

The crystal structure and related material properties of WN2 were obtained from the Materials Project database (MP-ID: mp-982734, 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   4.85049700
_cell_length_b   4.85049700
_cell_length_c   2.96451200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   WN2
_chemical_formula_sum   'W2 N4'
_cell_volume   69.74702587
_cell_formula_units_Z   2
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  0.50000000  0.50000000  0.00000000  1.0
  W  W1  1  0.00000000  0.00000000  0.50000000  1.0
  N  N2  1  0.80267100  0.80267100  0.00000000  1.0
  N  N3  1  0.19732900  0.19732900  0.00000000  1.0
  N  N4  1  0.69732900  0.30267100  0.50000000  1.0
  N  N5  1  0.30267100  0.69732900  0.50000000  1.0

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