WN

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-972036 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

MP-ID

mp-972036

Elements

Sites

Density

13.7579

g/cm³

Volume

47.76

Å³

Cell a

2.9236

Cell b

2.9236

Cell c

6.4521

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3mc

Point Group

6mm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 21)

2θ	d (Å)	I	hkl
27.65	3.2260	48.3	(0,0,0,2)
35.45	2.5319	24.7	(1,0,-1,0)
38.18	2.3569	100.0	(1,0,-1,1)
45.54	1.9917	13.0	(1,0,-1,2)
45.54	1.9917	6.5	(1,-1,0,2)
56.11	1.6392	38.8	(1,0,-1,3)
57.10	1.6130	7.4	(0,0,0,4)
63.66	1.4618	5.9	(1,1,-2,0)
63.66	1.4618	11.8	(2,-1,-1,0)
69.04	1.3604	4.2	(1,0,-1,4)
69.04	1.3604	2.1	(1,-1,0,4)
70.76	1.3315	21.7	(2,-1,-1,2)
75.03	1.2659	1.8	(2,0,-2,0)
76.72	1.2423	9.0	(2,0,-2,1)
76.72	1.2423	4.5	(2,-2,0,1)
81.71	1.1785	2.5	(2,0,-2,2)
81.71	1.1785	1.2	(2,-2,0,2)
84.22	1.1497	6.8	(1,0,-1,5)
84.22	1.1497	3.4	(1,-1,0,5)
89.92	1.0910	7.2	(2,0,-2,3)
89.92	1.0910	3.6	(2,-2,0,3)

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Energy Properties

Formation Energy/atom

-0.17413

eV/atom

Energy/atom

-30.42240

eV/atom

Energy above Hull

0.2903

eV/atom

Uncorrected Energy

-10.7158

eV/atom

Volume/atom

11.94

Å³

c/a Ratio

2.2069

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0053

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000110

μB/Å³

Elastic Properties

K_VRH

298.554

GPa

G_VRH

66.458

GPa

Young's Modulus E

185.602

GPa

Poisson Ratio ν

0.396

Pugh Ratio K/G

4.492

Vickers Hardness Est.

1.016

GPa

Ductility

Brittle

Anisotropy

0.936

Lame λ

254.249

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

W · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.500

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.596

Family

Binary Alloy

Matrix Element

W · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.9360

Homogeneous Poisson ν

0.3960

Debye Temperature

323.8

Sound Velocity

2,486.8

m/s

Homogeneity

0.3960

Related Tasks

Related computation task IDs (5)

aaadnoud aaadwokj aaadyauy aaaetujr aaafispb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-972036

Reference Citation

The crystal structure and related material properties of WN were obtained from the Materials Project database (MP-ID: mp-972036, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_WN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.92357369
_cell_length_b   2.92357369
_cell_length_c   6.45206400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999307
_symmetry_Int_Tables_number   1
_chemical_formula_structural   WN
_chemical_formula_sum   'W2 N2'
_cell_volume   47.75924136
_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  0.66666700  0.33333300  0.84273500  1.0
  W  W1  1  0.33333300  0.66666700  0.34273500  1.0
  N  N2  1  0.66666700  0.33333300  0.53226400  1.0
  N  N3  1  0.33333300  0.66666700  0.03226400  1.0

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