Mg14ZnCu

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1027998 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Mg14ZnCu

MP-ID

mp-1027998

Elements

Sites

Density

2.3094

g/cm³

Volume

337.39

Å³

Cell a

6.2491

Cell b

6.2491

Cell c

9.9763

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

Point Group

-6m2

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 24)

2θ	d (Å)	I	hkl
16.38	5.4118	18.4	(1,0,-1,0)
17.78	4.9882	4.5	(0,0,0,2)
24.27	3.6678	11.8	(1,0,-1,2)
28.57	3.1245	4.5	(2,-1,-1,0)
33.11	2.7059	26.3	(2,0,-2,0)
33.85	2.6479	5.7	(2,-1,-1,2)
36.01	2.4941	25.3	(0,0,0,4)
37.82	2.3785	100.0	(2,0,-2,2)
39.80	2.2651	4.1	(1,0,-1,4)
44.28	2.0455	2.1	(3,-1,-2,0)
46.59	1.9492	2.3	(2,-1,-1,4)
48.08	1.8925	3.4	(3,-1,-2,2)
48.08	1.8925	1.7	(1,2,-3,2)
49.72	1.8339	10.6	(2,0,-2,4)
49.72	1.8339	5.3	(0,2,-2,4)
54.06	1.6964	1.0	(3,0,-3,2)
58.34	1.5816	1.1	(3,-1,-2,4)
59.14	1.5623	5.6	(4,-2,-2,0)
59.14	1.5623	11.2	(2,2,-4,0)
64.87	1.4373	1.4	(4,-1,-3,2)
65.94	1.4166	11.9	(2,0,-2,6)
65.94	1.4166	6.0	(0,2,-2,6)
69.47	1.3530	1.8	(4,0,-4,0)
71.22	1.3240	18.4	(4,-2,-2,4)

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Energy Properties

Formation Energy/atom

0.03861

eV/atom

Energy/atom

-1.72298

eV/atom

Energy above Hull

0.0739

eV/atom

Uncorrected Energy

-1.7230

eV/atom

Volume/atom

21.09

Å³

c/a Ratio

1.5965

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

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

Mg · 0.875

Element Family

Alkali-AlkEarth

Solute Fraction

0.125

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.4634

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

3.8528

J/mol·K

Ω Parameter

1.0033

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.171%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1600

smaller = more stable mixing

VEC

3.188

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.594

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.813

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgmsk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1027998

Reference Citation

The crystal structure and related material properties of Mg14ZnCu were obtained from the Materials Project database (MP-ID: mp-1027998, 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_Mg14ZnCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.24905681
_cell_length_b   6.24905632
_cell_length_c   9.97630643
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000256
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14ZnCu
_chemical_formula_sum   'Mg14 Zn1 Cu1'
_cell_volume   337.38775173
_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
  Mg  Mg0  1  0.16578697  0.83289299  0.12500000  1.0
  Mg  Mg1  1  0.16418769  0.83209334  0.62500000  1.0
  Mg  Mg2  1  0.66710701  0.33421303  0.12500000  1.0
  Mg  Mg3  1  0.66790666  0.33581231  0.62500000  1.0
  Mg  Mg4  1  0.66710701  0.83289299  0.12500000  1.0
  Mg  Mg5  1  0.66790666  0.83209334  0.62500000  1.0
  Mg  Mg6  1  0.32862419  0.17137581  0.37784162  1.0
  Mg  Mg7  1  0.32862419  0.17137581  0.87215838  1.0
  Mg  Mg8  1  0.32862419  0.65724938  0.37784162  1.0
  Mg  Mg9  1  0.32862419  0.65724938  0.87215838  1.0
  Mg  Mg10  1  0.84275062  0.17137581  0.37784162  1.0
  Mg  Mg11  1  0.84275062  0.17137581  0.87215838  1.0
  Mg  Mg12  1  0.83333300  0.66666700  0.37477283  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.87522717  1.0
  Zn  Zn14  1  0.16666700  0.33333300  0.12500000  1.0
  Cu  Cu15  1  0.16666700  0.33333300  0.62500000  1.0

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