KHfMg6O7
High-Entropy Materials HEAMP-ID: mp-1031039 · Space group: P4mm (#99)
Basic Information
Formula
KHfMg6O7
MP-ID
mp-1031039
Elements
4
Sites
15
Density
3.8595
g/cm³
Volume
204.55
ų
Cell a
4.1397
Å
Cell b
4.1397
Å
Cell c
11.9359
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4mm
Point Group
4mm
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 |
|---|---|---|---|
| 7.41 | 11.9359 | 100.0 | (0,0,1) |
| 14.84 | 5.9679 | 27.6 | (0,0,2) |
| 21.47 | 4.1397 | 17.9 | (1,0,0) |
| 22.35 | 3.9786 | 6.1 | (0,0,3) |
| 22.74 | 3.9112 | 34.9 | (1,0,1) |
| 26.20 | 3.4015 | 28.8 | (1,0,2) |
| 29.94 | 2.9840 | 3.2 | (0,0,4) |
| 30.54 | 2.9272 | 7.1 | (1,1,0) |
| 31.18 | 2.8686 | 22.7 | (1,0,3) |
| 31.47 | 2.8430 | 23.2 | (1,1,1) |
| 34.12 | 2.6281 | 22.7 | (1,1,2) |
| 37.14 | 2.4207 | 15.6 | (1,0,4) |
| 37.68 | 2.3872 | 14.1 | (0,0,5) |
| 38.17 | 2.3578 | 6.0 | (1,1,3) |
| 43.30 | 2.0896 | 4.2 | (1,1,4) |
| 43.73 | 2.0699 | 27.9 | (2,0,0) |
| 43.78 | 2.0680 | 11.0 | (1,0,5) |
| 44.42 | 2.0394 | 5.8 | (2,0,1) |
| 46.43 | 1.9556 | 6.1 | (2,0,2) |
| 49.22 | 1.8513 | 4.1 | (2,1,0) |
| 49.25 | 1.8500 | 1.9 | (1,1,5) |
| 49.65 | 1.8362 | 3.3 | (2,0,3) |
| 49.85 | 1.8295 | 8.8 | (2,1,1) |
| 50.93 | 1.7930 | 5.6 | (1,0,6) |
Energy Properties
Formation Energy/atom
-2.57103
eV/atom
Energy/atom
-6.27150
eV/atom
Energy above Hull
0.2616
eV/atom
Uncorrected Energy
-5.9509
eV/atom
Volume/atom
13.64
ų
c/a Ratio
2.8833
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0258
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000130
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.467
Element Family
Metalloid-Nonmetal
Solute Fraction
0.533
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0833
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.0062
J/mol·K
Ω Parameter
4.7076
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
47.331%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.1002
smaller = more stable mixing
VEC
3.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.118
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7814
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1031039
Reference Citation
The crystal structure and related material properties of KHfMg6O7 were obtained from the Materials Project database (MP-ID: mp-1031039, 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
Loading 3D structure…
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Raw CIF Data
# generated using pymatgen
data_KHfMg6O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13970400
_cell_length_b 4.13970400
_cell_length_c 11.93587000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KHfMg6O7
_chemical_formula_sum 'K1 Hf1 Mg6 O7'
_cell_volume 204.54678511
_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 0.00000000 0.00000000 0.08741200 1.0
Hf Hf1 1 0.50000000 0.50000000 0.95561800 1.0
Mg Mg2 1 0.00000000 0.00000000 0.54517300 1.0
Mg Mg3 1 0.50000000 0.50000000 0.55129900 1.0
Mg Mg4 1 0.00000000 0.50000000 0.34056100 1.0
Mg Mg5 1 0.00000000 0.50000000 0.75187400 1.0
Mg Mg6 1 0.50000000 0.00000000 0.34056100 1.0
Mg Mg7 1 0.50000000 0.00000000 0.75187400 1.0
O O8 1 0.00000000 0.00000000 0.71112800 1.0
O O9 1 0.50000000 0.50000000 0.11590200 1.0
O O10 1 0.50000000 0.50000000 0.72586600 1.0
O O11 1 0.00000000 0.50000000 0.92121700 1.0
O O12 1 0.00000000 0.50000000 0.51514900 1.0
O O13 1 0.50000000 0.00000000 0.92121700 1.0
O O14 1 0.50000000 0.00000000 0.51514900 1.0
