ZnN

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-971911 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

ZnN

MP-ID

mp-971911

Elements

Sites

Density

5.6581

g/cm³

Volume

46.61

Å³

Cell a

3.1623

Cell b

3.1623

Cell c

5.3824

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
32.70	2.7386	20.7	(1,-1,0,0)
32.70	2.7386	41.5	(1,0,-1,0)
33.29	2.6912	54.1	(0,0,0,2)
36.82	2.4409	50.0	(1,-1,0,1)
36.82	2.4409	100.0	(1,0,-1,1)
47.36	1.9195	9.8	(1,-1,0,2)
47.36	1.9195	19.6	(1,0,-1,2)
58.36	1.5812	27.5	(2,-1,-1,0)
58.36	1.5812	13.7	(1,1,-2,0)
61.82	1.5008	16.4	(1,-1,0,3)
61.82	1.5008	32.9	(1,0,-1,3)
68.53	1.3693	2.0	(2,-2,0,0)
68.53	1.3693	4.0	(2,0,-2,0)
68.87	1.3633	23.7	(2,-1,-1,2)
68.87	1.3633	11.9	(1,1,-2,2)
69.91	1.3456	4.4	(0,0,0,4)
71.03	1.3271	6.9	(2,-2,0,1)
71.03	1.3271	13.9	(2,0,-2,1)
78.35	1.2204	2.0	(2,-2,0,2)
78.35	1.2204	4.0	(2,0,-2,2)
79.34	1.2077	4.5	(1,0,-1,4)

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Energy Properties

Formation Energy/atom

0.51997

eV/atom

Energy/atom

-8.49971

eV/atom

Energy above Hull

0.5557

eV/atom

Uncorrected Energy

-8.4997

eV/atom

Volume/atom

11.65

Å³

c/a Ratio

1.7020

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0027

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000060

μB/Å³

Elastic Properties

K_VRH

130.313

GPa

G_VRH

30.673

GPa

Young's Modulus E

85.324

GPa

Poisson Ratio ν

0.391

Pugh Ratio K/G

4.248

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

0.556

Lame λ

109.864

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zn · 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

0.589

Family

Zn-based Alloy

Matrix Element

Zn · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.5560

Homogeneous Poisson ν

0.3910

Debye Temperature

345.6

Sound Velocity

2,632.4

m/s

Homogeneity

0.3910

Related Tasks

Related computation task IDs (5)

aaadnqgm aaadutpf aaaehaww aaaetspr aaafxbif

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-971911

Reference Citation

The crystal structure and related material properties of ZnN were obtained from the Materials Project database (MP-ID: mp-971911, 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_ZnN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.16231167
_cell_length_b   3.16231167
_cell_length_c   5.38236809
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00002693
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnN
_chemical_formula_sum   'Zn2 N2'
_cell_volume   46.61366488
_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
  Zn  Zn0  1  0.00000000  -0.00000000  0.36866666  1.0
  Zn  Zn1  1  0.33333300  0.66666800  0.86868747  1.0
  N  N2  1  -0.00000000  -0.00000000  0.00628203  1.0
  N  N3  1  0.33333300  0.66666800  0.50636384  1.0

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