Mg14FeNi

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1027967 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg14FeNi

MP-ID

mp-1027967

Elements

Sites

Density

2.2677

g/cm³

Volume

333.04

Å³

Cell a

6.2677

Cell b

6.3377

Cell c

9.7176

α Angle

90.00

β Angle

90.00

γ Angle

120.37

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
9.10	9.7176	79.6	(0,0,1)
16.39	5.4077	21.1	(1,0,0)
18.26	4.8588	12.7	(0,0,2)
18.78	4.7253	28.3	(1,0,1)
24.63	3.6142	9.1	(1,0,2)
28.16	3.1689	3.5	(1,-2,0)
29.65	3.0127	3.0	(1,-2,1)
32.21	2.7788	8.1	(1,0,3)
32.76	2.7340	48.6	(2,-2,0)
33.13	2.7038	27.9	(2,0,0)
33.77	2.6543	3.2	(1,-2,2)
34.07	2.6318	5.5	(2,-2,1)
34.43	2.6049	2.0	(2,0,1)
37.00	2.4294	61.8	(0,0,4)
37.76	2.3827	100.0	(2,-2,2)
37.76	2.3827	100.0	(0,2,2)
38.09	2.3627	84.4	(2,0,2)
39.79	2.2652	8.8	(1,-2,3)
40.72	2.2160	4.0	(1,0,4)
43.31	2.0893	10.7	(2,-2,3)
43.60	2.0757	4.1	(2,0,3)
44.02	2.0569	1.4	(3,-2,0)
44.02	2.0569	1.4	(1,2,0)
45.05	2.0123	11.1	(3,-2,1)

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Energy Properties

Formation Energy/atom

0.10943

eV/atom

Energy/atom

-2.20787

eV/atom

Energy above Hull

0.1381

eV/atom

Uncorrected Energy

-2.2079

eV/atom

Volume/atom

20.82

Å³

c/a Ratio

1.5504

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.3858

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007160

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

1.1225

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.441%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1857

smaller = more stable mixing

VEC

2.875

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.531

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.730

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgmrf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1027967

Reference Citation

The crystal structure and related material properties of Mg14FeNi were obtained from the Materials Project database (MP-ID: mp-1027967, 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_Mg14FeNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.26773131
_cell_length_b   6.33770043
_cell_length_c   9.71760825
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.36997934
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14FeNi
_chemical_formula_sum   'Mg14 Fe1 Ni1'
_cell_volume   333.04343379
_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  0.17630198  0.33815049  0.62500000  1.0
  Mg  Mg1  1  0.17436045  0.83717972  0.62500000  1.0
  Mg  Mg2  1  0.71870780  0.35990281  0.12500000  1.0
  Mg  Mg3  1  0.66353783  0.33176118  0.62500000  1.0
  Mg  Mg4  1  0.71870780  0.85880399  0.12500000  1.0
  Mg  Mg5  1  0.66353783  0.83177566  0.62500000  1.0
  Mg  Mg6  1  0.31456230  0.15390191  0.34043019  1.0
  Mg  Mg7  1  0.31456230  0.15390191  0.90956981  1.0
  Mg  Mg8  1  0.31456230  0.66066139  0.34043019  1.0
  Mg  Mg9  1  0.31456230  0.66066139  0.90956981  1.0
  Mg  Mg10  1  0.83647589  0.16823845  0.37440507  1.0
  Mg  Mg11  1  0.83647589  0.16823845  0.87559493  1.0
  Mg  Mg12  1  0.83356321  0.66678210  0.37289674  1.0
  Mg  Mg13  1  0.83356321  0.66678210  0.87710326  1.0
  Fe  Fe14  1  0.14889661  0.32444781  0.12500000  1.0
  Ni  Ni15  1  0.13762231  0.81881065  0.12500000  1.0

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