Zn3N

Traditional Materials TRA

MP-ID: mp-981366 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Zn3N

MP-ID

mp-981366

Elements

Sites

Density

7.1698

g/cm³

Volume

48.69

Å³

Cell a

4.8918

Cell b

4.8918

Cell c

4.8918

α Angle

139.61

β Angle

139.61

γ Angle

58.44

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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 16)

2θ	d (Å)	I	hkl
20.81	4.2694	10.6	(1,1,-1)
28.42	3.1404	20.3	(1,0,-1)
37.67	2.3880	5.0	(1,-1,0)
41.49	2.1764	7.7	(2,1,-2)
42.34	2.1347	27.0	(2,2,-2)
43.42	2.0841	100.0	(2,0,-1)
54.33	1.6885	24.7	(1,-1,1)
57.95	1.5915	2.9	(3,1,-2)
58.81	1.5702	2.8	(2,0,-2)
60.78	1.5240	2.5	(3,2,-3)
62.45	1.4872	4.6	(2,-1,-1)
70.60	1.3341	3.2	(3,0,-2)
71.20	1.3243	20.5	(3,1,-3)
78.19	1.2225	15.5	(4,2,-3)
80.43	1.1940	7.2	(2,-2,0)
85.91	1.1313	1.9	(4,1,-3)

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Energy Properties

Formation Energy/atom

0.74293

eV/atom

Energy/atom

-8.22221

eV/atom

Energy above Hull

0.7698

eV/atom

Uncorrected Energy

-8.2222

eV/atom

Volume/atom

12.17

Å³

c/a Ratio

1.0000

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

101.600

GPa

G_VRH

-192.067

GPa

Young's Modulus E

GPa

Poisson Ratio ν

Pugh Ratio K/G

-0.529

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

169.823

Lame λ

229.645

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zn · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.250

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.686

Family

Zn-based Alloy

Matrix Element

Zn · 0.750

Related Tasks

Related computation task IDs (5)

aaadnria aaadumhv aaaekteq aaaetqwq aaafbrje

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-981366

Reference Citation

The crystal structure and related material properties of Zn3N were obtained from the Materials Project database (MP-ID: mp-981366, 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_Zn3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.89179725
_cell_length_b   4.89179725
_cell_length_c   4.89179725
_cell_angle_alpha   139.61471038
_cell_angle_beta   139.61471038
_cell_angle_gamma   58.43877576
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn3N
_chemical_formula_sum   'Zn3 N1'
_cell_volume   48.69049177
_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
  Zn  Zn0  1  0.74999900  0.25000000  0.49999900  1.0
  Zn  Zn1  1  0.25000000  0.74999900  0.49999900  1.0
  Zn  Zn2  1  0.50000100  0.50000100  0.00000000  1.0
  N  N3  1  0.00000000  -0.00000000  0.00000000  1.0

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