Mg14ZnFe

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1028021 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg14ZnFe

MP-ID

mp-1028021

Elements

Sites

Density

2.2966

g/cm³

Volume

333.71

Å³

Cell a

6.2421

Cell b

6.2873

Cell c

9.8422

α Angle

90.00

β Angle

90.00

γ Angle

120.24

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Packing Fraction

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
8.99	9.8422	77.4	(0,0,1)
16.44	5.3928	17.9	(1,0,0)
18.03	4.9211	12.7	(0,0,2)
18.76	4.7294	24.9	(1,0,1)
24.49	3.6351	9.2	(1,0,2)
28.39	3.1436	3.8	(1,-2,0)
29.84	2.9946	4.7	(1,-2,1)
31.93	2.8028	4.7	(1,0,3)
32.98	2.7159	50.1	(2,-2,0)
33.23	2.6964	28.0	(2,0,0)
33.84	2.6492	4.2	(1,-2,2)
34.25	2.6180	7.2	(2,-2,1)
34.49	2.6006	3.8	(2,0,1)
36.52	2.4605	68.0	(0,0,4)
37.84	2.3778	100.0	(2,-2,2)
37.84	2.3778	100.0	(0,2,2)
38.05	2.3647	92.7	(2,0,2)
39.71	2.2698	6.4	(1,-2,3)
40.29	2.2385	3.3	(1,0,4)
43.25	2.0921	10.1	(2,-2,3)
43.44	2.0831	4.4	(2,0,3)
44.26	2.0467	1.6	(3,-2,0)
45.25	2.0038	5.6	(3,-2,1)
46.11	1.9684	4.1	(0,0,5)

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Energy Properties

Formation Energy/atom

0.13232

eV/atom

Energy/atom

-1.90245

eV/atom

Energy above Hull

0.1456

eV/atom

Uncorrected Energy

-1.9025

eV/atom

Volume/atom

20.86

Å³

c/a Ratio

1.5767

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0188

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000060

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

7.4291

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.414%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1457

smaller = more stable mixing

VEC

3.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.500

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.725

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgmth

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1028021

Reference Citation

The crystal structure and related material properties of Mg14ZnFe were obtained from the Materials Project database (MP-ID: mp-1028021, 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_Mg14ZnFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.24213096
_cell_length_b   6.28727234
_cell_length_c   9.84217164
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.23951841
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14ZnFe
_chemical_formula_sum   'Mg14 Zn1 Fe1'
_cell_volume   333.70557123
_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  0.17232976  0.33616438  0.62500000  1.0
  Mg  Mg1  1  0.17066222  0.83533061  0.62500000  1.0
  Mg  Mg2  1  0.68653868  0.34346394  0.12500000  1.0
  Mg  Mg3  1  0.66345353  0.33395842  0.62500000  1.0
  Mg  Mg4  1  0.68653868  0.84307374  0.12500000  1.0
  Mg  Mg5  1  0.66345353  0.82949411  0.62500000  1.0
  Mg  Mg6  1  0.32114536  0.15386604  0.35120236  1.0
  Mg  Mg7  1  0.32114536  0.15386604  0.89879764  1.0
  Mg  Mg8  1  0.32114536  0.66728031  0.35120236  1.0
  Mg  Mg9  1  0.32114536  0.66728031  0.89879764  1.0
  Mg  Mg10  1  0.83322416  0.16661258  0.37600398  1.0
  Mg  Mg11  1  0.83322416  0.16661258  0.87399602  1.0
  Mg  Mg12  1  0.84245396  0.67122748  0.36557639  1.0
  Mg  Mg13  1  0.84245396  0.67122748  0.88442361  1.0
  Zn  Zn14  1  0.16054935  0.33027417  0.12500000  1.0
  Fe  Fe15  1  0.16053657  0.83026779  0.12500000  1.0

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