Zr3N2

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-866083 · Space group: R-3c (#167)

Materials Project API

Basic Information

Formula

Zr3N2

MP-ID

mp-866083

Elements

Sites

Density

6.9207

g/cm³

Volume

144.77

Å³

Cell a

5.6503

Cell b

5.6503

Cell c

6.1692

α Angle

117.26

β Angle

62.74

γ Angle

119.99

Space Group

R-3c

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
21.39	4.1534	2.6	(1,0,1)
21.39	4.1534	2.6	(0,1,-1)
21.40	4.1530	2.5	(1,-1,0)
31.67	2.8254	24.0	(1,1,0)
31.67	2.8251	24.1	(2,-1,1)
31.67	2.8251	24.1	(1,-2,1)
34.25	2.6180	100.0	(0,0,2)
36.12	2.4865	78.8	(1,1,1)
36.12	2.4865	78.8	(1,1,-1)
36.13	2.4864	78.7	(2,-1,2)
36.13	2.4864	78.7	(1,-2,2)
36.13	2.4862	78.7	(2,-1,0)
36.13	2.4862	78.7	(1,-2,0)
47.34	1.9203	16.3	(1,1,2)
47.34	1.9203	16.3	(1,1,-2)
47.34	1.9203	16.3	(2,-1,3)
47.34	1.9203	16.3	(1,-2,3)
47.34	1.9202	16.3	(1,-2,-1)
47.34	1.9202	16.3	(2,-1,-1)
56.41	1.6312	32.2	(3,0,1)
56.41	1.6312	32.2	(0,3,-1)
56.41	1.6310	32.2	(3,-3,2)
62.56	1.4849	15.1	(2,-1,4)
62.56	1.4849	15.1	(1,-2,4)

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Energy Properties

Formation Energy/atom

-1.61537

eV/atom

Energy/atom

-18.91675

eV/atom

Energy above Hull

0.0213

eV/atom

Uncorrected Energy

-18.9167

eV/atom

Volume/atom

14.48

Å³

c/a Ratio

1.0918

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

K_VRH

195.246

GPa

G_VRH

102.252

GPa

Young's Modulus E

261.165

GPa

Poisson Ratio ν

0.277

Pugh Ratio K/G

1.909

Vickers Hardness Est.

11.061

GPa

Ductility

Brittle

Anisotropy

0.387

Lame λ

127.078

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zr · 0.600

Element Family

N/A

Solute Fraction

0.400

Interstitial Fraction

0.400

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.862

Family

Zr-based Alloy

Matrix Element

Zr · 0.600

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.3870

Homogeneous Poisson ν

0.2770

Debye Temperature

522.8

Sound Velocity

4,281.2

m/s

Homogeneity

0.2770

Related Tasks

Related computation task IDs (5)

aaachzqc aaadvqrm aaaelcnv aaaeqiwz aaafbfkn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-866083

Reference Citation

The crystal structure and related material properties of Zr3N2 were obtained from the Materials Project database (MP-ID: mp-866083, 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_Zr3N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.65025123
_cell_length_b   5.65024533
_cell_length_c   6.16917585
_cell_angle_alpha   117.25579082
_cell_angle_beta   62.74411065
_cell_angle_gamma   119.99476713
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3N2
_chemical_formula_sum   'Zr6 N4'
_cell_volume   144.77230352
_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  0.57518121  0.74994698  0.24995465  1.0
  Zr  Zr1  1  0.92478402  0.42478502  0.25000000  1.0
  Zr  Zr2  1  0.24994698  0.07518021  0.25004435  1.0
  Zr  Zr3  1  0.75005402  0.92482279  0.74995565  1.0
  Zr  Zr4  1  0.07521598  0.57521698  0.75000000  1.0
  Zr  Zr5  1  0.42481979  0.25005502  0.75004635  1.0
  N  N6  1  0.66144554  0.33854011  0.01561537  1.0
  N  N7  1  0.83853911  0.16144354  0.48438463  1.0
  N  N8  1  0.16146089  0.83855846  0.51561637  1.0
  N  N9  1  0.33855746  0.66146189  0.98438463  1.0

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