Mg14FeB

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1028228 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg14FeB

MP-ID

mp-1028228

Elements

Sites

Density

2.0452

g/cm³

Volume

330.39

Å³

Cell a

6.1565

Cell b

6.3961

Cell c

9.8190

α Angle

90.00

β Angle

90.00

γ Angle

121.30

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
9.01	9.8190	29.8	(0,0,1)
16.22	5.4654	11.8	(1,-1,0)
16.85	5.2607	5.4	(1,0,0)
18.07	4.9095	3.5	(0,0,2)
18.58	4.7755	20.0	(1,-1,1)
19.14	4.6371	8.5	(1,0,1)
24.37	3.6523	13.8	(1,-1,2)
24.81	3.5893	1.6	(1,0,2)
27.25	3.2730	4.2	(0,0,3)
29.04	3.0752	3.7	(2,-1,0)
30.46	2.9346	7.1	(2,-1,1)
31.87	2.8080	4.0	(1,-1,3)
31.87	2.8080	4.0	(0,1,3)
32.21	2.7791	10.5	(1,0,3)
32.77	2.7327	14.5	(2,-2,0)
32.77	2.7327	14.5	(0,2,0)
34.09	2.6304	38.8	(2,0,0)
34.41	2.6061	7.8	(2,-1,2)
35.33	2.5408	5.5	(2,0,1)
36.61	2.4548	50.6	(0,0,4)
37.67	2.3877	100.0	(2,-2,2)
37.67	2.3877	100.0	(0,2,2)
38.84	2.3186	51.8	(2,0,2)
39.39	2.2874	6.0	(1,-2,3)

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Energy Properties

Formation Energy/atom

0.24604

eV/atom

Energy/atom

-2.12745

eV/atom

Energy above Hull

0.2945

eV/atom

Uncorrected Energy

-2.1275

eV/atom

Volume/atom

20.65

Å³

c/a Ratio

1.5949

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.4518

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007420

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

0.063

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

0.6852

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.946%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2100

smaller = more stable mixing

VEC

2.438

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.003

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.626

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgnbg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1028228

Reference Citation

The crystal structure and related material properties of Mg14FeB were obtained from the Materials Project database (MP-ID: mp-1028228, 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_Mg14FeB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.15647977
_cell_length_b   6.39605216
_cell_length_c   9.81904139
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   121.29583567
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14FeB
_chemical_formula_sum   'Mg14 Fe1 B1'
_cell_volume   330.38770477
_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  0.18137627  0.34068764  0.62500000  1.0
  Mg  Mg1  1  0.17165988  0.83582944  0.62500000  1.0
  Mg  Mg2  1  0.75015105  0.38057680  0.12500000  1.0
  Mg  Mg3  1  0.66327721  0.32909343  0.62500000  1.0
  Mg  Mg4  1  0.75015105  0.86957325  0.12500000  1.0
  Mg  Mg5  1  0.66327721  0.83418278  0.62500000  1.0
  Mg  Mg6  1  0.30629226  0.13765993  0.32467974  1.0
  Mg  Mg7  1  0.30629226  0.13765993  0.92532026  1.0
  Mg  Mg8  1  0.30629226  0.66863333  0.32467974  1.0
  Mg  Mg9  1  0.30629226  0.66863333  0.92532026  1.0
  Mg  Mg10  1  0.83666279  0.16833189  0.37360113  1.0
  Mg  Mg11  1  0.83666279  0.16833189  0.87639887  1.0
  Mg  Mg12  1  0.81217588  0.65608844  0.37485368  1.0
  Mg  Mg13  1  0.81217588  0.65608844  0.87514632  1.0
  Fe  Fe14  1  0.17874080  0.33936990  0.12500000  1.0
  B  B15  1  0.11852016  0.80925958  0.12500000  1.0

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