KMg14Fe

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1027891 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

KMg14Fe

MP-ID

mp-1027891

Elements

Sites

Density

1.9300

g/cm³

Volume

374.45

Å³

Cell a

6.4581

Cell b

6.4834

Cell c

10.3401

α Angle

90.00

β Angle

90.00

γ Angle

120.13

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
8.55	10.3401	10.2	(0,0,1)
15.80	5.6074	2.2	(1,-1,0)
15.87	5.5856	3.1	(1,0,0)
17.15	5.1701	2.8	(0,0,2)
18.00	4.9293	1.8	(1,-1,1)
18.05	4.9144	4.5	(1,0,1)
23.45	3.7942	2.5	(1,0,2)
25.85	3.4467	1.4	(0,0,3)
28.86	3.0932	1.6	(1,-2,1)
30.48	2.9332	1.4	(1,0,3)
31.92	2.8037	12.1	(2,-2,0)
31.92	2.8037	12.1	(0,2,0)
32.05	2.7928	13.0	(2,0,0)
32.60	2.7465	1.0	(1,-2,2)
33.10	2.7060	2.1	(2,-2,1)
34.70	2.5850	37.4	(0,0,4)
36.46	2.4646	100.0	(2,-2,2)
36.57	2.4572	48.2	(2,0,2)
47.86	1.9005	14.5	(2,-2,4)
47.95	1.8971	7.8	(2,0,4)
56.80	1.6208	8.4	(2,-4,0)
57.04	1.6145	16.6	(4,-2,0)
63.35	1.4682	17.2	(2,-2,6)
63.42	1.4666	8.4	(2,0,6)

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Energy Properties

Formation Energy/atom

0.21951

eV/atom

Energy/atom

-1.80724

eV/atom

Energy above Hull

0.2195

eV/atom

Uncorrected Energy

-1.8072

eV/atom

Volume/atom

23.40

Å³

c/a Ratio

1.6011

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.7005

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007210

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

4.1472

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.620%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1786

smaller = more stable mixing

VEC

2.313

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.875

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.636

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgmoh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1027891

Reference Citation

The crystal structure and related material properties of KMg14Fe were obtained from the Materials Project database (MP-ID: mp-1027891, 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_KMg14Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.45812142
_cell_length_b   6.48336180
_cell_length_c   10.34013204
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.12937606
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMg14Fe
_chemical_formula_sum   'K1 Mg14 Fe1'
_cell_volume   374.45145453
_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
  K  K0  1  0.16506099  0.83252999  0.12500000  1.0
  Mg  Mg1  1  0.16522566  0.33261233  0.62500000  1.0
  Mg  Mg2  1  0.16865779  0.83432839  0.62500000  1.0
  Mg  Mg3  1  0.66196538  0.33749999  0.12500000  1.0
  Mg  Mg4  1  0.66568316  0.33012476  0.62500000  1.0
  Mg  Mg5  1  0.66196538  0.82446439  0.12500000  1.0
  Mg  Mg6  1  0.66568316  0.83555740  0.62500000  1.0
  Mg  Mg7  1  0.33330277  0.17977144  0.37889062  1.0
  Mg  Mg8  1  0.33330277  0.17977144  0.87110938  1.0
  Mg  Mg9  1  0.33330277  0.65353233  0.37889062  1.0
  Mg  Mg10  1  0.33330277  0.65353233  0.87110938  1.0
  Mg  Mg11  1  0.84166137  0.17083118  0.36314005  1.0
  Mg  Mg12  1  0.84166137  0.17083118  0.88685995  1.0
  Mg  Mg13  1  0.82339725  0.66169912  0.38884841  1.0
  Mg  Mg14  1  0.82339725  0.66169912  0.86115159  1.0
  Fe  Fe15  1  0.18243015  0.34121457  0.12500000  1.0

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