KMg6CoO8
High-Entropy Materials HEAMP-ID: mp-1032284 · Space group: P4/mmm (#123)
Basic Information
Formula
KMg6CoO8
MP-ID
mp-1032284
Elements
4
Sites
16
Density
3.5656
g/cm³
Volume
173.18
ų
Cell a
8.4770
Å
Cell b
4.5199
Å
Cell c
4.5199
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 10.44 | 8.4770 | 7.0 | (1,0,0) |
| 19.64 | 4.5199 | 11.7 | (0,1,0) |
| 20.96 | 4.2385 | 5.7 | (2,0,0) |
| 22.29 | 3.9884 | 4.8 | (1,1,0) |
| 27.92 | 3.1961 | 4.9 | (0,1,1) |
| 28.88 | 3.0918 | 10.0 | (2,1,0) |
| 29.88 | 2.9906 | 2.6 | (1,1,1) |
| 35.17 | 2.5519 | 31.2 | (2,1,1) |
| 39.89 | 2.2600 | 100.0 | (0,2,0) |
| 41.35 | 2.1837 | 1.1 | (1,2,0) |
| 42.66 | 2.1192 | 38.0 | (4,0,0) |
| 44.84 | 2.0214 | 2.3 | (0,2,1) |
| 45.48 | 1.9942 | 2.5 | (2,2,0) |
| 46.17 | 1.9662 | 1.4 | (1,2,1) |
| 47.38 | 1.9188 | 1.2 | (4,1,0) |
| 49.99 | 1.8245 | 3.6 | (2,2,1) |
| 57.69 | 1.5980 | 29.0 | (0,2,2) |
| 59.83 | 1.5459 | 48.3 | (4,2,0) |
| 69.39 | 1.3544 | 11.2 | (2,3,1) |
| 69.74 | 1.3485 | 1.0 | (6,1,0) |
| 73.25 | 1.2922 | 5.9 | (6,1,1) |
| 74.34 | 1.2759 | 22.9 | (4,2,2) |
| 83.48 | 1.1580 | 1.2 | (6,2,1) |
| 86.04 | 1.1300 | 7.7 | (0,4,0) |
Energy Properties
Formation Energy/atom
-2.37138
eV/atom
Energy/atom
-5.97334
eV/atom
Energy above Hull
0.2834
eV/atom
Uncorrected Energy
-5.5275
eV/atom
Volume/atom
10.82
ų
c/a Ratio
0.5332
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
3.9952
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.023070
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
1.0610
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.8208
J/mol·K
Ω Parameter
1.5898
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
48.729%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0765
smaller = more stable mixing
VEC
3.375
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.802
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7653
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1032284
Reference Citation
The crystal structure and related material properties of KMg6CoO8 were obtained from the Materials Project database (MP-ID: mp-1032284, 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_KMg6CoO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.47695466
_cell_length_b 4.51989352
_cell_length_c 4.51989352
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KMg6CoO8
_chemical_formula_sum 'K1 Mg6 Co1 O8'
_cell_volume 173.17941484
_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 -0.00000000 0.00000000 1.0
Mg Mg1 1 0.00000000 0.50000000 0.50000000 1.0
Mg Mg2 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg3 1 0.25037169 0.00000000 0.50000000 1.0
Mg Mg4 1 0.74962831 -0.00000000 0.50000000 1.0
Mg Mg5 1 0.25037169 0.50000000 -0.00000000 1.0
Mg Mg6 1 0.74962831 0.50000000 0.00000000 1.0
Co Co7 1 0.00000000 -0.00000000 0.00000000 1.0
O O8 1 0.21561372 -0.00000000 0.00000000 1.0
O O9 1 0.78438628 0.00000000 -0.00000000 1.0
O O10 1 0.24712786 0.50000000 0.50000000 1.0
O O11 1 0.75287214 0.50000000 0.50000000 1.0
O O12 1 0.00000000 -0.00000000 0.50000000 1.0
O O13 1 0.50000000 -0.00000000 0.50000000 1.0
O O14 1 0.00000000 0.50000000 0.00000000 1.0
O O15 1 0.50000000 0.50000000 0.00000000 1.0
