ZrN

Traditional Materials TRA

MP-ID: mp-1093992 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

ZrN

MP-ID

mp-1093992

Elements

Sites

Density

7.2356

g/cm³

Volume

48.30

Å³

Cell a

3.1873

Cell b

3.1873

Cell c

5.4902

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 23)

2θ	d (Å)	I	hkl
32.44	2.7602	11.3	(1,0,-1,0)
32.44	2.7602	5.6	(1,-1,0,0)
32.62	2.7451	32.8	(0,0,0,2)
36.43	2.4661	100.0	(1,0,-1,1)
36.43	2.4661	50.0	(1,-1,0,1)
46.67	1.9464	25.7	(1,0,-1,2)
46.67	1.9464	12.9	(1,-1,0,2)
57.86	1.5936	10.4	(1,1,-2,0)
57.86	1.5936	20.9	(2,-1,-1,0)
60.72	1.5253	21.6	(1,0,-1,3)
60.72	1.5253	10.8	(1,-1,0,3)
67.92	1.3801	1.6	(2,0,-2,0)
68.02	1.3782	8.1	(1,1,-2,2)
68.02	1.3782	16.1	(2,-1,-1,2)
68.34	1.3725	6.1	(0,0,0,4)
70.34	1.3385	13.7	(2,0,-2,1)
70.34	1.3385	6.9	(2,-2,0,1)
77.40	1.2331	5.0	(2,0,-2,2)
77.40	1.2331	2.5	(2,-2,0,2)
77.70	1.2290	2.2	(1,0,-1,4)
77.70	1.2290	1.1	(1,-1,0,4)
88.79	1.1019	7.5	(2,0,-2,3)
88.79	1.1019	3.8	(2,-2,0,3)

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Energy Properties

Formation Energy/atom

-1.93591

eV/atom

Energy/atom

-17.87518

eV/atom

Energy above Hull

0.0396

eV/atom

Uncorrected Energy

-17.8752

eV/atom

Volume/atom

12.08

Å³

c/a Ratio

1.7225

Electronic Properties

Metallic

Metal

Band Gap

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

Elastic data not available

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

0.808

Family

Zr-based Alloy

Matrix Element

Zr · 0.500

Related Tasks

Related computation task IDs (5)

aaadnrwt aaadunhc aaaelynu aaaetucb aaafxchs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1093992

Reference Citation

The crystal structure and related material properties of ZrN were obtained from the Materials Project database (MP-ID: mp-1093992, 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   3.18724553
_cell_length_b   3.18724553
_cell_length_c   5.49017149
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99997443
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrN
_chemical_formula_sum   'Zr2 N2'
_cell_volume   48.30006272
_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  0.66666700  0.33333300  0.75000000  1.0
  Zr  Zr1  1  0.33333300  0.66666700  0.25000000  1.0
  N  N2  1  -0.00000000  -0.00000000  0.50000000  1.0
  N  N3  1  -0.00000000  -0.00000000  0.00000000  1.0

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