WN2

弹性数据 ELA

MP-ID: mp-999549 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

WN2

MP-ID

mp-999549

Elements

Sites

Density

12.2425

g/cm³

Volume

28.74

Å³

Cell a

2.9164

Cell b

2.9164

Cell c

3.9011

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

Point Group

-6m2

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 13)

2θ	d (Å)	I	hkl
22.80	3.9011	100.0	(0,0,0,1)
35.54	2.5257	98.3	(1,0,-1,0)
42.65	2.1201	48.3	(1,-1,0,1)
42.65	2.1201	96.6	(1,0,-1,1)
46.56	1.9506	14.8	(0,0,0,2)
59.92	1.5438	54.7	(1,0,-1,2)
63.83	1.4582	25.8	(2,-1,-1,0)
68.72	1.3659	30.8	(2,-1,-1,1)
72.72	1.3004	5.8	(0,0,0,3)
75.25	1.2628	11.9	(2,0,-2,0)
79.83	1.2015	23.4	(2,0,-2,1)
82.61	1.1679	18.1	(2,-1,-1,2)
83.64	1.1561	18.4	(1,0,-1,3)

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Energy Properties

Formation Energy/atom

-0.37027

eV/atom

Energy/atom

-23.57870

eV/atom

Energy above Hull

0.0942

eV/atom

Uncorrected Energy

-23.5787

eV/atom

Volume/atom

9.58

Å³

c/a Ratio

1.3376

Electronic Properties

Metallic

Non-metal

Band Gap

1.074

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

352.115

GPa

G_VRH

226.611

GPa

Young's Modulus E

559.753

GPa

Poisson Ratio ν

0.235

Pugh Ratio K/G

1.554

Vickers Hardness Est.

25.505

GPa

Ductility

Ductile

Anisotropy

0.249

Lame λ

201.041

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.667

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.2490

Homogeneous Poisson ν

0.2350

Debye Temperature

668.3

Sound Velocity

4,768.2

m/s

Homogeneity

0.2350

Related Tasks

Related computation task IDs (5)

aaacilnb aaadrigd aaaemncv aaaeogpl aaafcnes

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-999549

Reference Citation

The crystal structure and related material properties of WN2 were obtained from the Materials Project database (MP-ID: mp-999549, 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   2.91641172
_cell_length_b   2.91641172
_cell_length_c   3.90110873
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000322
_symmetry_Int_Tables_number   1
_chemical_formula_structural   WN2
_chemical_formula_sum   'W1 N2'
_cell_volume   28.73534018
_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  0.66666700  0.33333300  0.50000000  1.0
  N  N1  1  0.00000000  0.00000000  0.81824904  1.0
  N  N2  1  -0.00000000  -0.00000000  0.18175096  1.0

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