ZnNi3N

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1069270 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

ZnNi3N

MP-ID

mp-1069270

Elements

Sites

Density

8.1950

g/cm³

Volume

51.77

Å³

Cell a

3.7270

Cell b

3.7270

Cell c

3.7270

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

Yes

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 5)

2θ	d (Å)	I	hkl
34.02	2.6354	1.7	(1,1,0)
41.99	2.1518	100.0	(1,1,1)
48.87	1.8635	56.6	(2,0,0)
71.61	1.3177	32.6	(2,2,0)
86.63	1.1237	33.0	(3,1,1)

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Energy Properties

Formation Energy/atom

-0.22055

eV/atom

Energy/atom

-5.60823

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.9744

eV/atom

Volume/atom

10.35

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

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.600

Element Family

3d-TM

Solute Fraction

0.400

Interstitial Fraction

0.200

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.4166

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.039%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4885

smaller = more stable mixing

VEC

9.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-22.531

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.739

Family

Ni-based Alloy

Matrix Element

Ni · 0.600

Related Tasks

Related computation task IDs (5)

aaacivvu aaadwjio aaaehacp aaaeslja aaafbrhl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1069270

Reference Citation

The crystal structure and related material properties of ZnNi3N were obtained from the Materials Project database (MP-ID: mp-1069270, 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_ZnNi3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.72701343
_cell_length_b   3.72701343
_cell_length_c   3.72701343
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnNi3N
_chemical_formula_sum   'Zn1 Ni3 N1'
_cell_volume   51.77056123
_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  -0.00000000  -0.00000000  -0.00000000  1.0
  Ni  Ni1  1  -0.00000000  0.50000000  0.50000000  1.0
  Ni  Ni2  1  0.50000000  0.50000000  -0.00000000  1.0
  Ni  Ni3  1  0.50000000  -0.00000000  0.50000000  1.0
  N  N4  1  0.50000000  0.50000000  0.50000000  1.0

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