KMg14FeO16
High-Entropy Materials HEAMP-ID: mp-1035776 · Space group: P4/mmm (#123)
Basic Information
Formula
KMg14FeO16
MP-ID
mp-1035776
Elements
4
Sites
32
Density
3.5083
g/cm³
Volume
327.16
ų
Cell a
8.6358
Å
Cell b
8.6358
Å
Cell c
4.3869
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
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 23)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 10.24 | 8.6358 | 3.7 | (1,0,0) |
| 14.51 | 6.1064 | 4.9 | (1,1,0) |
| 20.24 | 4.3869 | 1.7 | (0,0,1) |
| 20.57 | 4.3179 | 3.6 | (2,0,0) |
| 22.74 | 3.9112 | 1.3 | (1,0,1) |
| 23.03 | 3.8620 | 1.3 | (2,1,0) |
| 24.99 | 3.5628 | 3.5 | (1,1,1) |
| 29.02 | 3.0773 | 3.0 | (2,0,1) |
| 29.25 | 3.0532 | 1.6 | (2,2,0) |
| 30.85 | 2.8988 | 1.7 | (2,1,1) |
| 32.79 | 2.7309 | 2.5 | (3,1,0) |
| 35.83 | 2.5060 | 25.1 | (2,2,1) |
| 38.84 | 2.3184 | 2.5 | (3,1,1) |
| 41.15 | 2.1934 | 54.1 | (0,0,2) |
| 41.84 | 2.1589 | 100.0 | (4,0,0) |
| 53.59 | 1.7101 | 1.0 | (3,1,2) |
| 60.14 | 1.5387 | 58.4 | (4,0,2) |
| 60.66 | 1.5266 | 27.7 | (4,4,0) |
| 61.57 | 1.5062 | 1.2 | (5,2,1) |
| 71.54 | 1.3188 | 4.9 | (2,2,3) |
| 72.50 | 1.3037 | 10.5 | (6,2,1) |
| 75.94 | 1.2530 | 25.5 | (4,4,2) |
| 89.33 | 1.0967 | 4.2 | (0,0,4) |
Energy Properties
Formation Energy/atom
-2.74551
eV/atom
Energy/atom
-6.23287
eV/atom
Energy above Hull
0.1295
eV/atom
Uncorrected Energy
-5.8189
eV/atom
Volume/atom
10.22
ų
c/a Ratio
0.5080
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
5.0283
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.015370
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9249
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.6892
J/mol·K
Ω Parameter
17.5164
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
47.144%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0715
smaller = more stable mixing
VEC
3.156
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.219
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6671
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1035776
Reference Citation
The crystal structure and related material properties of KMg14FeO16 were obtained from the Materials Project database (MP-ID: mp-1035776, 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_KMg14FeO16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.63577881
_cell_length_b 8.63577881
_cell_length_c 4.38688542
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KMg14FeO16
_chemical_formula_sum 'K1 Mg14 Fe1 O16'
_cell_volume 327.15933110
_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 0.50000000 0.50000000 0.00000000 1.0
Mg Mg1 1 0.00000000 0.50000000 0.00000000 1.0
Mg Mg2 1 0.50000000 0.00000000 0.00000000 1.0
Mg Mg3 1 0.00000000 0.25382440 0.50000000 1.0
Mg Mg4 1 0.00000000 0.74617560 0.50000000 1.0
Mg Mg5 1 0.50000000 0.25002761 0.50000000 1.0
Mg Mg6 1 0.50000000 0.74997239 0.50000000 1.0
Mg Mg7 1 0.25382440 0.00000000 0.50000000 1.0
Mg Mg8 1 0.25002761 0.50000000 0.50000000 1.0
Mg Mg9 1 0.74617560 0.00000000 0.50000000 1.0
Mg Mg10 1 0.74997239 0.50000000 0.50000000 1.0
Mg Mg11 1 0.25291713 0.25291713 0.00000000 1.0
Mg Mg12 1 0.25291713 0.74708287 0.00000000 1.0
Mg Mg13 1 0.74708287 0.25291713 0.00000000 1.0
Mg Mg14 1 0.74708287 0.74708287 0.00000000 1.0
Fe Fe15 1 0.00000000 0.00000000 0.00000000 1.0
O O16 1 0.23659783 0.00000000 0.00000000 1.0
O O17 1 0.22358121 0.50000000 0.00000000 1.0
O O18 1 0.76340217 0.00000000 0.00000000 1.0
O O19 1 0.77641879 0.50000000 0.00000000 1.0
O O20 1 0.24779271 0.24779271 0.50000000 1.0
O O21 1 0.24779271 0.75220729 0.50000000 1.0
O O22 1 0.75220729 0.24779271 0.50000000 1.0
O O23 1 0.75220729 0.75220729 0.50000000 1.0
O O24 1 0.00000000 0.00000000 0.50000000 1.0
O O25 1 0.00000000 0.50000000 0.50000000 1.0
O O26 1 0.50000000 0.00000000 0.50000000 1.0
O O27 1 0.50000000 0.50000000 0.50000000 1.0
O O28 1 0.00000000 0.23659783 0.00000000 1.0
O O29 1 0.00000000 0.76340217 0.00000000 1.0
O O30 1 0.50000000 0.22358121 0.00000000 1.0
O O31 1 0.50000000 0.77641879 0.00000000 1.0
