Mg14FeB

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1027782 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Mg14FeB

MP-ID

mp-1027782

Elements

Sites

Density

2.0810

g/cm³

Volume

324.70

Å³

Cell a

6.1738

Cell b

6.1738

Cell c

9.8366

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
8.99	9.8366	9.1	(0,0,0,1)
16.58	5.3467	2.3	(1,0,-1,0)
18.89	4.6976	10.9	(1,0,-1,1)
30.35	2.9453	1.3	(2,-1,-1,1)
30.35	2.9453	2.6	(1,1,-2,1)
32.02	2.7951	3.6	(1,0,-1,3)
33.52	2.6734	24.5	(2,0,-2,0)
34.78	2.5798	2.6	(2,0,-2,1)
36.54	2.4592	25.6	(0,0,0,4)
38.32	2.3488	100.0	(2,0,-2,2)
40.12	2.2476	1.4	(2,-1,-1,3)
43.69	2.0720	1.2	(2,0,-2,3)
45.84	1.9795	2.2	(3,-1,-2,1)
50.42	1.8099	14.6	(2,0,-2,4)
53.25	1.7204	1.5	(3,-1,-2,3)
59.93	1.5435	5.5	(4,-2,-2,0)
59.93	1.5435	11.0	(2,2,-4,0)
66.96	1.3976	11.7	(2,0,-2,6)
66.96	1.3976	5.8	(0,2,-2,6)
70.44	1.3367	1.6	(4,0,-4,0)
72.27	1.3073	18.1	(4,-2,-2,4)
73.41	1.2899	12.9	(4,0,-4,2)
77.66	1.2296	2.5	(0,0,0,8)
82.06	1.1744	2.0	(4,0,-4,4)

Get direct link

Energy Properties

Formation Energy/atom

0.26961

eV/atom

Energy/atom

-2.10388

eV/atom

Energy above Hull

0.3181

eV/atom

Uncorrected Energy

-2.1039

eV/atom

Volume/atom

20.29

Å³

c/a Ratio

1.5933

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.9030

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.008940

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

0.623

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgmkc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1027782

Reference Citation

The crystal structure and related material properties of Mg14FeB were obtained from the Materials Project database (MP-ID: mp-1027782, 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_Mg14FeB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.17382890
_cell_length_b   6.17382844
_cell_length_c   9.83660916
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000244
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14FeB
_chemical_formula_sum   'Mg14 Fe1 B1'
_cell_volume   324.70216440
_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  0.16884899  0.83442399  0.12500000  1.0
  Mg  Mg1  1  0.16617208  0.83308554  0.62500000  1.0
  Mg  Mg2  1  0.66557601  0.33115101  0.12500000  1.0
  Mg  Mg3  1  0.66691446  0.33382792  0.62500000  1.0
  Mg  Mg4  1  0.66557601  0.83442399  0.12500000  1.0
  Mg  Mg5  1  0.66691446  0.83308554  0.62500000  1.0
  Mg  Mg6  1  0.32521695  0.17478305  0.37726945  1.0
  Mg  Mg7  1  0.32521695  0.17478305  0.87273055  1.0
  Mg  Mg8  1  0.32521695  0.65043491  0.37726945  1.0
  Mg  Mg9  1  0.32521695  0.65043491  0.87273055  1.0
  Mg  Mg10  1  0.84956509  0.17478305  0.37726945  1.0
  Mg  Mg11  1  0.84956509  0.17478305  0.87273055  1.0
  Mg  Mg12  1  0.83333300  0.66666700  0.37174704  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.87825296  1.0
  Fe  Fe14  1  0.16666700  0.33333300  0.12500000  1.0
  B  B15  1  0.16666700  0.33333300  0.62500000  1.0

Get direct link