ZrN

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1017546 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

ZrN

MP-ID

mp-1017546

Elements

Sites

Density

6.8312

g/cm³

Volume

51.16

Å³

Cell a

3.2166

Cell b

3.2166

Cell c

5.7094

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

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 12)

2θ	d (Å)	I	hkl
31.33	2.8547	30.1	(0,0,0,2)
32.13	2.7857	100.0	(1,0,-1,0)
35.87	2.5036	2.7	(1,0,-1,1)
45.50	1.9937	98.5	(1,0,-1,2)
57.28	1.6083	8.9	(1,1,-2,0)
57.28	1.6083	17.8	(2,-1,-1,0)
65.38	1.4274	5.8	(0,0,0,4)
66.76	1.4012	21.1	(2,-1,-1,2)
67.21	1.3928	7.8	(2,0,-2,0)
67.21	1.3928	3.9	(2,-2,0,0)
74.73	1.2703	17.0	(1,0,-1,4)
76.03	1.2518	19.9	(2,0,-2,2)

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Energy Properties

Formation Energy/atom

-1.63232

eV/atom

Energy/atom

-17.57159

eV/atom

Energy above Hull

0.3432

eV/atom

Uncorrected Energy

-9.7786

eV/atom

Volume/atom

12.79

Å³

c/a Ratio

1.7750

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

225.650

GPa

G_VRH

124.340

GPa

Young's Modulus E

315.137

GPa

Poisson Ratio ν

0.267

Pugh Ratio K/G

1.815

Vickers Hardness Est.

13.732

GPa

Ductility

Brittle

Anisotropy

0.629

Lame λ

142.757

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zr · 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

0.634

Family

Zr-based Alloy

Matrix Element

Zr · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.6290

Homogeneous Poisson ν

0.2670

Debye Temperature

604.1

Sound Velocity

4,746.2

m/s

Homogeneity

0.2670

Related Tasks

Related computation task IDs (5)

aaadcmll aaadnqso aaadwkip aaaetqoo aaafxcka

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1017546

Reference Citation

The crystal structure and related material properties of ZrN were obtained from the Materials Project database (MP-ID: mp-1017546, 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_ZrN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.21662974
_cell_length_b   3.21662974
_cell_length_c   5.70940000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999475
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrN
_chemical_formula_sum   'Zr2 N2'
_cell_volume   51.15914441
_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
  Zr  Zr0  1  0.00000000  0.00000000  0.50000000  1.0
  Zr  Zr1  1  0.00000000  0.00000000  0.00000000  1.0
  N  N2  1  0.33333300  0.66666700  0.25000000  1.0
  N  N3  1  0.66666700  0.33333300  0.75000000  1.0

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