KHfMg6O7

High-Entropy Materials HEA

MP-ID: mp-1030967 · Space group: P4mm (#99)

Materials Project API

Basic Information

Formula

KHfMg6O7

MP-ID

mp-1030967

Elements

Sites

Density

4.1994

g/cm³

Volume

187.99

Å³

Cell a

9.1267

Cell b

4.5385

Cell c

4.5385

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4mm

Point Group

4mm

Crystal System

Tetragonal

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
9.69	9.1267	100.0	(1,0,0)
19.45	4.5633	46.0	(2,0,0)
19.56	4.5385	87.4	(0,1,0)
21.87	4.0638	78.7	(1,1,0)
27.72	3.2180	50.8	(2,1,0)
27.80	3.2092	24.1	(0,1,1)
29.36	3.0422	11.7	(3,0,0)
29.50	3.0275	45.3	(1,1,1)
34.16	2.6251	82.3	(2,1,1)
35.52	2.5270	16.7	(3,1,0)
39.50	2.2817	43.5	(4,0,0)
39.72	2.2693	99.8	(0,2,0)
40.87	2.2079	5.8	(3,1,1)
40.98	2.2022	14.0	(1,2,0)
44.44	2.0386	20.0	(4,1,0)
44.59	2.0319	20.7	(2,2,0)
44.65	2.0297	19.9	(0,2,1)
45.80	1.9813	23.8	(1,2,1)
48.98	1.8596	12.2	(4,1,1)
49.13	1.8545	21.7	(2,2,1)
49.97	1.8253	2.3	(5,0,0)
50.15	1.8190	11.5	(3,2,0)
54.16	1.6935	9.1	(5,1,0)
54.34	1.6884	11.0	(3,2,1)

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Energy Properties

Formation Energy/atom

-2.37047

eV/atom

Energy/atom

-6.07094

eV/atom

Energy above Hull

0.4622

eV/atom

Uncorrected Energy

-5.7503

eV/atom

Volume/atom

12.53

Å³

c/a Ratio

0.4973

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.2853

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001520

μB/Å³

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

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacgrcp aaacgrgl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1030967

Reference Citation

The crystal structure and related material properties of KHfMg6O7 were obtained from the Materials Project database (MP-ID: mp-1030967, 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_KHfMg6O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.12667303
_cell_length_b   4.53850092
_cell_length_c   4.53850092
_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   187.99112529
_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  0.00922422  0.00000000  -0.00000000  1.0
  Hf  Hf1  1  0.50428919  0.00000000  -0.00000000  1.0
  Mg  Mg2  1  0.98036181  0.50000000  0.50000000  1.0
  Mg  Mg3  1  0.51799814  0.50000000  0.50000000  1.0
  Mg  Mg4  1  0.22262593  0.00000000  0.50000000  1.0
  Mg  Mg5  1  0.76249928  0.00000000  0.50000000  1.0
  Mg  Mg6  1  0.22262593  0.50000000  0.00000000  1.0
  Mg  Mg7  1  0.76249928  0.50000000  -0.00000000  1.0
  O  O8  1  0.28095778  0.00000000  -0.00000000  1.0
  O  O9  1  0.72717382  0.00000000  -0.00000000  1.0
  O  O10  1  0.74860592  0.50000000  0.50000000  1.0
  O  O11  1  0.98447651  0.00000000  0.50000000  1.0
  O  O12  1  0.52109283  0.00000000  0.50000000  1.0
  O  O13  1  0.98447651  0.50000000  0.00000000  1.0
  O  O14  1  0.52109283  0.50000000  -0.00000000  1.0

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