Basic Information
Formula
KMg14Fe
MP-ID
mp-1027885
Elements
3
Sites
16
Density
1.9652
g/cm³
Volume
367.74
ų
Cell a
6.4525
Å
Cell b
6.4525
Å
Cell c
10.1990
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6m2
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 8.67 | 10.1990 | 6.6 | (0,0,0,1) |
| 15.86 | 5.5880 | 8.3 | (1,0,-1,0) |
| 17.39 | 5.0995 | 2.7 | (0,0,0,2) |
| 18.10 | 4.9006 | 2.5 | (1,0,-1,1) |
| 23.62 | 3.7668 | 4.4 | (1,0,-1,2) |
| 27.65 | 3.2262 | 1.2 | (1,1,-2,0) |
| 30.79 | 2.9044 | 1.5 | (1,0,-1,3) |
| 32.03 | 2.7940 | 26.3 | (2,0,-2,0) |
| 32.85 | 2.7264 | 1.3 | (1,1,-2,2) |
| 35.20 | 2.5498 | 21.7 | (0,0,0,4) |
| 36.68 | 2.4503 | 100.0 | (2,0,-2,2) |
| 38.47 | 2.3402 | 1.7 | (2,-1,-1,3) |
| 38.82 | 2.3197 | 1.3 | (1,0,-1,4) |
| 41.85 | 2.1586 | 3.1 | (2,0,-2,3) |
| 44.41 | 2.0398 | 1.0 | (0,0,0,5) |
| 45.33 | 2.0004 | 1.3 | (2,-1,-1,4) |
| 46.54 | 1.9513 | 2.3 | (3,-1,-2,2) |
| 47.45 | 1.9161 | 1.3 | (1,0,-1,5) |
| 48.33 | 1.8834 | 14.2 | (2,0,-2,4) |
| 55.80 | 1.6475 | 1.9 | (2,0,-2,5) |
| 57.10 | 1.6131 | 5.9 | (4,-2,-2,0) |
| 57.10 | 1.6131 | 11.8 | (2,2,-4,0) |
| 63.39 | 1.4672 | 1.6 | (3,-1,-2,5) |
| 64.13 | 1.4522 | 8.4 | (2,0,-2,6) |
Energy Properties
Formation Energy/atom
0.25831
eV/atom
Energy/atom
-1.76843
eV/atom
Energy above Hull
0.2583
eV/atom
Uncorrected Energy
-1.7684
eV/atom
Volume/atom
22.98
ų
c/a Ratio
1.5806
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0077
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.875
Element Family
Alkali-AlkEarth
Solute Fraction
0.125
Interstitial Fraction
0.000
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
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1027885
Reference Citation
The crystal structure and related material properties of KMg14Fe were obtained from the Materials Project database (MP-ID: mp-1027885, 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 6.45246950
_cell_length_b 6.45246897
_cell_length_c 10.19902342
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000273
_symmetry_Int_Tables_number 1
_chemical_formula_structural KMg14Fe
_chemical_formula_sum 'K1 Mg14 Fe1'
_cell_volume 367.74018799
_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 0.16666700 0.33333300 0.62500000 1.0
Mg Mg1 1 0.15299790 0.82649845 0.12500000 1.0
Mg Mg2 1 0.17852061 0.83925981 0.62500000 1.0
Mg Mg3 1 0.67350155 0.34700210 0.12500000 1.0
Mg Mg4 1 0.66074019 0.32147939 0.62500000 1.0
Mg Mg5 1 0.67350155 0.82649845 0.12500000 1.0
Mg Mg6 1 0.66074019 0.83925981 0.62500000 1.0
Mg Mg7 1 0.32821414 0.17178586 0.34568024 1.0
Mg Mg8 1 0.32821414 0.17178586 0.90431976 1.0
Mg Mg9 1 0.32821414 0.65642928 0.34568024 1.0
Mg Mg10 1 0.32821414 0.65642928 0.90431976 1.0
Mg Mg11 1 0.84357072 0.17178586 0.34568024 1.0
Mg Mg12 1 0.84357072 0.17178586 0.90431976 1.0
Mg Mg13 1 0.83333300 0.66666700 0.38417144 1.0
Mg Mg14 1 0.83333300 0.66666700 0.86582856 1.0
Fe Fe15 1 0.16666700 0.33333300 0.12500000 1.0
