Mg2ZnN2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1029265 · Space group: P-43m (#215)

Materials Project API

Basic Information

Formula

Mg2ZnN2

MP-ID

mp-1029265

Elements

Sites

Density

1.1433

g/cm³

Volume

412.60

Å³

Cell a

7.4446

Cell b

7.4446

Cell c

7.4446

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P-43m

Point Group

-43m

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 24)

2θ	d (Å)	I	hkl
16.84	5.2641	100.0	(1,1,0)
20.67	4.2981	20.0	(1,1,1)
23.91	3.7223	1.2	(2,0,0)
29.39	3.0393	28.3	(2,1,1)
34.06	2.6321	25.4	(2,2,0)
36.20	2.4815	6.0	(3,0,0)
38.23	2.3542	6.1	(3,1,0)
40.17	2.2446	1.2	(3,1,1)
42.04	2.1491	1.8	(2,2,2)
43.85	2.0648	1.6	(3,2,0)
45.59	1.9897	31.1	(3,2,1)
48.94	1.8612	1.7	(4,0,0)
50.55	1.8056	1.2	(4,1,0)
52.12	1.7547	17.8	(4,1,1)
55.18	1.6647	4.8	(4,2,0)
56.66	1.6246	3.0	(4,2,1)
58.12	1.5872	1.3	(3,3,2)
60.97	1.5196	4.8	(4,2,2)
62.37	1.4889	1.0	(5,0,0)
63.74	1.4600	14.4	(5,1,0)
67.79	1.3824	1.3	(5,2,0)
69.11	1.3592	3.8	(5,2,1)
71.72	1.3160	1.8	(4,4,0)
73.01	1.2959	1.8	(5,2,2)

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Energy Properties

Formation Energy/atom

1.35880

eV/atom

Energy/atom

-2.88064

eV/atom

Energy above Hull

1.9537

eV/atom

Uncorrected Energy

-2.7362

eV/atom

Volume/atom

41.26

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.9996

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.019390

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.400

Element Family

Alkali-AlkEarth

Solute Fraction

0.600

Interstitial Fraction

0.400

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

0.0555

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

31.939%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8017

smaller = more stable mixing

VEC

5.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-84.175

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.433

Family

Mg-rich Multi-Component

Matrix Element

Mg · 0.400

Related Tasks

Related computation task IDs (2)

aaacgorb aaadzqlp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1029265

Reference Citation

The crystal structure and related material properties of Mg2ZnN2 were obtained from the Materials Project database (MP-ID: mp-1029265, 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_Mg2ZnN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.44460500
_cell_length_b   7.44460500
_cell_length_c   7.44460500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2ZnN2
_chemical_formula_sum   'Mg4 Zn2 N4'
_cell_volume   412.59596740
_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
  Mg  Mg0  1  0.30218800  0.30218800  0.69781200  1.0
  Mg  Mg1  1  0.30218800  0.69781200  0.30218800  1.0
  Mg  Mg2  1  0.69781200  0.30218800  0.30218800  1.0
  Mg  Mg3  1  0.69781200  0.69781200  0.69781200  1.0
  Zn  Zn4  1  0.00000000  0.00000000  0.00000000  1.0
  Zn  Zn5  1  0.50000000  0.50000000  0.50000000  1.0
  N  N6  1  0.14901000  0.14901000  0.85099000  1.0
  N  N7  1  0.14901000  0.85099000  0.14901000  1.0
  N  N8  1  0.85099000  0.14901000  0.14901000  1.0
  N  N9  1  0.85099000  0.85099000  0.85099000  1.0

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