KMg6Fe
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1022507 · Space group: Amm2 (#38)
Basic Information
Formula
KMg6Fe
MP-ID
mp-1022507
Elements
3
Sites
16
Density
2.0594
g/cm³
Volume
388.28
ų
Cell a
5.0647
Å
Cell b
7.0851
Å
Cell c
10.8206
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 14.95 | 5.9275 | 8.5 | (0,1,1) |
| 16.38 | 5.4103 | 8.0 | (0,0,2) |
| 17.51 | 5.0647 | 6.3 | (1,0,0) |
| 24.07 | 3.6974 | 6.4 | (1,0,2) |
| 25.14 | 3.5425 | 3.4 | (0,2,0) |
| 27.75 | 3.2143 | 1.5 | (0,1,3) |
| 30.15 | 2.9637 | 10.8 | (0,2,2) |
| 30.80 | 2.9029 | 2.4 | (1,2,0) |
| 33.12 | 2.7052 | 22.5 | (0,0,4) |
| 35.08 | 2.5580 | 100.0 | (1,2,2) |
| 35.45 | 2.5323 | 28.1 | (2,0,0) |
| 37.70 | 2.3861 | 15.3 | (1,0,4) |
| 38.67 | 2.3287 | 1.6 | (2,1,1) |
| 39.28 | 2.2935 | 1.6 | (2,0,2) |
| 42.02 | 2.1500 | 1.9 | (0,2,4) |
| 43.08 | 2.0997 | 2.6 | (1,3,1) |
| 43.74 | 2.0697 | 1.3 | (0,1,5) |
| 43.95 | 2.0601 | 1.3 | (2,2,0) |
| 45.85 | 1.9791 | 2.0 | (1,2,4) |
| 47.21 | 1.9253 | 5.7 | (2,2,2) |
| 49.29 | 1.8487 | 13.7 | (2,0,4) |
| 49.52 | 1.8407 | 3.1 | (1,3,3) |
| 51.60 | 1.7713 | 7.4 | (0,4,0) |
| 54.91 | 1.6720 | 1.0 | (1,4,0) |
Energy Properties
Formation Energy/atom
0.39676
eV/atom
Energy/atom
-2.02627
eV/atom
Energy above Hull
0.3968
eV/atom
Uncorrected Energy
-2.0263
eV/atom
Volume/atom
24.27
ų
c/a Ratio
2.1365
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
4.9116
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.012650
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.750
Element Family
Alkali-AlkEarth
Solute Fraction
0.250
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.7356
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.1160
J/mol·K
Ω Parameter
3.9170
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.802%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2526
smaller = more stable mixing
VEC
2.625
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
1.500
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6696
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.549
Family
Mg-based Alloy
Matrix Element
Mg · 0.750
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1022507
Reference Citation
The crystal structure and related material properties of KMg6Fe were obtained from the Materials Project database (MP-ID: mp-1022507, 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_KMg6Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06465200
_cell_length_b 7.08508500
_cell_length_c 10.82062500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KMg6Fe
_chemical_formula_sum 'K2 Mg12 Fe2'
_cell_volume 388.28178807
_cell_formula_units_Z 2
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 0.50000000 0.50000000 0.84891300 1.0
K K1 1 0.50000000 0.00000000 0.34891300 1.0
Mg Mg2 1 0.50000000 0.24396400 0.09120900 1.0
Mg Mg3 1 0.50000000 0.75603600 0.09120900 1.0
Mg Mg4 1 0.00000000 0.21115100 0.90112800 1.0
Mg Mg5 1 0.00000000 0.78884900 0.90112800 1.0
Mg Mg6 1 0.00000000 0.50000000 0.15542400 1.0
Mg Mg7 1 0.00000000 0.50000000 0.64519300 1.0
Mg Mg8 1 0.50000000 0.74396400 0.59120900 1.0
Mg Mg9 1 0.50000000 0.25603600 0.59120900 1.0
Mg Mg10 1 0.00000000 0.71115100 0.40112800 1.0
Mg Mg11 1 0.00000000 0.28884900 0.40112800 1.0
Mg Mg12 1 0.00000000 0.00000000 0.65542400 1.0
Mg Mg13 1 0.00000000 0.00000000 0.14519300 1.0
Fe Fe14 1 0.50000000 0.50000000 0.36580100 1.0
Fe Fe15 1 0.50000000 0.00000000 0.86580100 1.0
