Mg14ZnFe

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1027981 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Mg14ZnFe

MP-ID

mp-1027981

Elements

Sites

Density

2.3153

g/cm³

Volume

331.01

Å³

Cell a

6.2545

Cell b

6.2545

Cell c

9.7707

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
16.37	5.4166	27.3	(1,0,-1,0)
18.16	4.8854	5.7	(0,0,0,2)
24.54	3.6278	12.6	(1,0,-1,2)
28.54	3.1273	2.0	(2,-1,-1,0)
28.54	3.1273	3.9	(1,1,-2,0)
33.08	2.7083	39.7	(2,0,-2,0)
34.04	2.6338	6.8	(2,-1,-1,2)
36.79	2.4427	36.2	(0,0,0,4)
37.99	2.3687	100.0	(2,0,-2,2)
37.99	2.3687	50.0	(0,2,-2,2)
40.51	2.2267	5.5	(1,0,-1,4)
44.24	2.0473	1.3	(3,-1,-2,0)
47.22	1.9250	1.9	(1,1,-2,4)
48.19	1.8882	8.1	(3,-1,-2,2)
50.30	1.8139	23.0	(2,0,-2,4)
50.55	1.8055	1.3	(3,0,-3,0)
54.16	1.6936	2.1	(3,0,-3,2)
59.08	1.5636	8.4	(4,-2,-2,0)
59.08	1.5636	16.8	(2,2,-4,0)
59.25	1.5595	1.0	(1,0,-1,6)
61.75	1.5023	1.4	(4,-1,-3,0)
62.35	1.4892	1.3	(4,-2,-2,2)
64.94	1.4359	1.1	(3,1,-4,2)
67.06	1.3956	25.3	(2,0,-2,6)

Get direct link

Energy Properties

Formation Energy/atom

0.12852

eV/atom

Energy/atom

-1.90625

eV/atom

Energy above Hull

0.1418

eV/atom

Uncorrected Energy

-1.9063

eV/atom

Volume/atom

20.69

Å³

c/a Ratio

1.5622

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0088

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

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

0.728

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgmrt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1027981

Reference Citation

The crystal structure and related material properties of Mg14ZnFe were obtained from the Materials Project database (MP-ID: mp-1027981, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Mg14ZnFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.25449521
_cell_length_b   6.25449471
_cell_length_c   9.77071506
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000257
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14ZnFe
_chemical_formula_sum   'Mg14 Zn1 Fe1'
_cell_volume   331.01026566
_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  0.16741516  0.83370708  0.12500000  1.0
  Mg  Mg1  1  0.16599976  0.83299938  0.62500000  1.0
  Mg  Mg2  1  0.66629292  0.33258484  0.12500000  1.0
  Mg  Mg3  1  0.66700062  0.33400024  0.62500000  1.0
  Mg  Mg4  1  0.66629292  0.83370708  0.12500000  1.0
  Mg  Mg5  1  0.66700062  0.83299938  0.62500000  1.0
  Mg  Mg6  1  0.32427851  0.17572149  0.38177023  1.0
  Mg  Mg7  1  0.32427851  0.17572149  0.86822977  1.0
  Mg  Mg8  1  0.32427851  0.64855802  0.38177023  1.0
  Mg  Mg9  1  0.32427851  0.64855802  0.86822977  1.0
  Mg  Mg10  1  0.85144198  0.17572149  0.38177023  1.0
  Mg  Mg11  1  0.85144198  0.17572149  0.86822977  1.0
  Mg  Mg12  1  0.83333300  0.66666700  0.37340939  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.87659061  1.0
  Zn  Zn14  1  0.16666700  0.33333300  0.12500000  1.0
  Fe  Fe15  1  0.16666700  0.33333300  0.62500000  1.0

Get direct link