ZrN

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1009836 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

ZrN

MP-ID

mp-1009836

Elements

Sites

Density

7.5184

g/cm³

Volume

23.24

Å³

Cell a

2.8538

Cell b

2.8538

Cell c

2.8538

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 6)

2θ	d (Å)	I	hkl
31.35	2.8538	78.1	(1,0,0)
44.92	2.0179	100.0	(1,1,0)
55.80	1.6476	20.9	(1,1,1)
65.41	1.4269	15.1	(2,0,0)
74.32	1.2763	26.8	(2,1,0)
82.86	1.1651	30.2	(2,1,1)

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Energy Properties

Formation Energy/atom

-1.08974

eV/atom

Energy/atom

-17.02901

eV/atom

Energy above Hull

0.8858

eV/atom

Uncorrected Energy

-9.2360

eV/atom

Volume/atom

11.62

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0014

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000060

μB/Å³

Elastic Properties

K_VRH

225.944

GPa

G_VRH

66.386

GPa

Young's Modulus E

181.393

GPa

Poisson Ratio ν

0.366

Pugh Ratio K/G

3.403

Vickers Hardness Est.

2.554

GPa

Ductility

Brittle

Anisotropy

3.796

Lame λ

181.687

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

3.7960

Homogeneous Poisson ν

0.3660

Debye Temperature

440.0

Sound Velocity

3,348.2

m/s

Homogeneity

0.3660

Related Tasks

Related computation task IDs (5)

aaacifjd aaadrbbk aaadycvi aaaetmfs aaafbouw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1009836

Reference Citation

The crystal structure and related material properties of ZrN were obtained from the Materials Project database (MP-ID: mp-1009836, 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_ZrN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.85379100
_cell_length_b   2.85379100
_cell_length_c   2.85379100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrN
_chemical_formula_sum   'Zr1 N1'
_cell_volume   23.24162512
_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
  Zr  Zr0  1  0.00000000  0.00000000  0.00000000  1.0
  N  N1  1  0.50000000  0.50000000  0.50000000  1.0

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