Mg14ZrCu

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1027917 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Mg14ZrCu

MP-ID

mp-1027917

Elements

Sites

Density

2.3472

g/cm³

Volume

350.22

Å³

Cell a

6.3519

Cell b

6.3519

Cell c

10.0233

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
16.11	5.5009	27.9	(1,0,-1,0)
17.70	5.0117	6.6	(0,0,0,2)
18.40	4.8224	1.4	(1,0,-1,1)
24.02	3.7047	16.3	(1,0,-1,2)
28.10	3.1759	6.6	(2,-1,-1,0)
31.32	2.8556	1.0	(1,0,-1,3)
32.55	2.7504	27.4	(2,0,-2,0)
33.40	2.6826	8.0	(2,-1,-1,2)
35.84	2.5058	24.3	(0,0,0,4)
37.29	2.4112	100.0	(2,0,-2,2)
39.52	2.2804	5.8	(1,0,-1,4)
43.53	2.0791	2.8	(3,-1,-2,0)
46.14	1.9672	3.3	(2,-1,-1,4)
47.34	1.9204	8.0	(3,-1,-2,2)
49.19	1.8523	16.4	(2,0,-2,4)
49.72	1.8336	1.4	(3,0,-3,0)
53.19	1.7220	1.4	(3,0,-3,2)
57.61	1.6001	2.3	(3,-1,-2,4)
57.67	1.5985	1.4	(1,0,-1,6)
58.09	1.5880	5.6	(4,-2,-2,0)
58.09	1.5880	11.3	(2,2,-4,0)
60.70	1.5257	1.0	(3,1,-4,0)
62.86	1.4785	1.1	(2,-1,-1,6)
63.77	1.4595	2.1	(4,-1,-3,2)

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Energy Properties

Formation Energy/atom

0.06022

eV/atom

Energy/atom

-2.15688

eV/atom

Energy above Hull

0.0820

eV/atom

Uncorrected Energy

-2.1569

eV/atom

Volume/atom

21.89

Å³

c/a Ratio

1.5780

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

1.0238

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.903%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1426

smaller = more stable mixing

VEC

2.688

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.859

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.808

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgmph

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1027917

Reference Citation

The crystal structure and related material properties of Mg14ZrCu were obtained from the Materials Project database (MP-ID: mp-1027917, 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_Mg14ZrCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.35188052
_cell_length_b   6.35188001
_cell_length_c   10.02331684
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000267
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14ZrCu
_chemical_formula_sum   'Mg14 Zr1 Cu1'
_cell_volume   350.22462938
_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  0.17768617  0.83884259  0.12500000  1.0
  Mg  Mg1  1  0.16344006  0.83171953  0.62500000  1.0
  Mg  Mg2  1  0.66115741  0.32231383  0.12500000  1.0
  Mg  Mg3  1  0.66828047  0.33655994  0.62500000  1.0
  Mg  Mg4  1  0.66115741  0.83884259  0.12500000  1.0
  Mg  Mg5  1  0.66828047  0.83171953  0.62500000  1.0
  Mg  Mg6  1  0.32589727  0.17410273  0.38420134  1.0
  Mg  Mg7  1  0.32589727  0.17410273  0.86579866  1.0
  Mg  Mg8  1  0.32589727  0.65179553  0.38420134  1.0
  Mg  Mg9  1  0.32589727  0.65179553  0.86579866  1.0
  Mg  Mg10  1  0.84820447  0.17410273  0.38420134  1.0
  Mg  Mg11  1  0.84820447  0.17410273  0.86579866  1.0
  Mg  Mg12  1  0.83333300  0.66666700  0.36992626  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.88007374  1.0
  Zr  Zr14  1  0.16666700  0.33333300  0.12500000  1.0
  Cu  Cu15  1  0.16666700  0.33333300  0.62500000  1.0

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