Mg14ZnCr

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1028001 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Mg14ZnCr

MP-ID

mp-1028001

Elements

Sites

Density

2.1913

g/cm³

Volume

346.83

Å³

Cell a

6.2827

Cell b

6.2827

Cell c

10.1460

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
16.29	5.4409	13.3	(1,0,-1,0)
17.48	5.0730	3.5	(0,0,0,2)
23.98	3.7104	9.2	(1,0,-1,2)
28.41	3.1413	3.3	(2,-1,-1,0)
32.92	2.7205	17.0	(2,0,-2,0)
32.92	2.7205	8.5	(0,2,-2,0)
33.55	2.6708	4.2	(2,-1,-1,2)
35.39	2.5365	26.1	(0,0,0,4)
37.51	2.3975	100.0	(2,0,-2,2)
39.19	2.2990	2.9	(1,0,-1,4)
44.03	2.0565	1.6	(3,-1,-2,0)
45.99	1.9735	1.6	(2,-1,-1,4)
47.72	1.9058	2.3	(3,-1,-2,2)
47.72	1.9058	1.1	(1,2,-3,2)
49.11	1.8552	15.8	(2,0,-2,4)
57.71	1.5974	1.3	(3,-1,-2,4)
58.79	1.5707	5.5	(4,-2,-2,0)
58.79	1.5707	11.1	(2,2,-4,0)
64.93	1.4362	18.3	(2,0,-2,6)
69.05	1.3602	2.6	(4,0,-4,0)
70.52	1.3354	18.5	(4,-2,-2,4)
71.86	1.3138	8.8	(4,0,-4,2)
71.86	1.3138	4.4	(0,4,-4,2)
74.87	1.2683	2.6	(0,0,0,8)

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Energy Properties

Formation Energy/atom

0.09175

eV/atom

Energy/atom

-2.01696

eV/atom

Energy above Hull

0.1050

eV/atom

Uncorrected Energy

-2.0170

eV/atom

Volume/atom

21.68

Å³

c/a Ratio

1.6149

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.1488

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.011960

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

1.1020

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.171%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1141

smaller = more stable mixing

VEC

2.875

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.451

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.792

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgmsn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1028001

Reference Citation

The crystal structure and related material properties of Mg14ZnCr were obtained from the Materials Project database (MP-ID: mp-1028001, 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_Mg14ZnCr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.28266093
_cell_length_b   6.28266043
_cell_length_c   10.14599528
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000260
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14ZnCr
_chemical_formula_sum   'Mg14 Zn1 Cr1'
_cell_volume   346.82666920
_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  0.16552865  0.83276382  0.12500000  1.0
  Mg  Mg1  1  0.16760669  0.83380284  0.62500000  1.0
  Mg  Mg2  1  0.66723618  0.33447135  0.12500000  1.0
  Mg  Mg3  1  0.66619716  0.33239331  0.62500000  1.0
  Mg  Mg4  1  0.66723618  0.83276382  0.12500000  1.0
  Mg  Mg5  1  0.66619716  0.83380284  0.62500000  1.0
  Mg  Mg6  1  0.33059198  0.16940802  0.37469414  1.0
  Mg  Mg7  1  0.33059198  0.16940802  0.87530586  1.0
  Mg  Mg8  1  0.33059198  0.66118497  0.37469414  1.0
  Mg  Mg9  1  0.33059198  0.66118497  0.87530586  1.0
  Mg  Mg10  1  0.83881503  0.16940802  0.37469414  1.0
  Mg  Mg11  1  0.83881503  0.16940802  0.87530586  1.0
  Mg  Mg12  1  0.83333300  0.66666700  0.37448394  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.87551606  1.0
  Zn  Zn14  1  0.16666700  0.33333300  0.12500000  1.0
  Cr  Cr15  1  0.16666700  0.33333300  0.62500000  1.0

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