KHfMg6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1021313 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

KHfMg6

MP-ID

mp-1021313

Elements

Sites

Density

2.9153

g/cm³

Volume

207.00

Å³

Cell a

6.6555

Cell b

6.6555

Cell c

4.6731

α Angle

90.00

β Angle

90.00

γ Angle

90.05

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

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
13.30	6.6555	71.4	(1,0,0)
18.85	4.7082	20.8	(1,-1,0)
18.86	4.7042	20.7	(1,1,0)
18.99	4.6731	19.8	(0,0,1)
23.26	3.8245	24.4	(1,0,1)
26.79	3.3278	18.4	(2,0,0)
26.88	3.3167	16.8	(1,-1,1)
26.89	3.3153	16.6	(1,1,1)
30.01	2.9774	6.9	(2,-1,0)
30.03	2.9754	6.7	(2,1,0)
33.05	2.7107	100.0	(2,0,1)
35.76	2.5111	13.6	(2,-1,1)
35.78	2.5099	14.0	(2,1,1)
38.23	2.3541	16.3	(2,-2,0)
38.27	2.3521	16.1	(2,2,0)
38.53	2.3366	16.8	(0,0,2)
40.67	2.2185	1.7	(3,0,0)
40.94	2.2046	9.7	(1,0,2)
42.96	2.1052	4.5	(3,-1,0)
42.99	2.1041	4.4	(3,1,0)
43.02	2.1024	5.4	(2,-2,1)
43.05	2.1010	5.4	(2,2,1)
43.23	2.0930	4.9	(1,-1,2)
43.23	2.0926	4.9	(1,1,2)

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Energy Properties

Formation Energy/atom

0.26721

eV/atom

Energy/atom

-2.34171

eV/atom

Energy above Hull

0.2672

eV/atom

Uncorrected Energy

-2.3417

eV/atom

Volume/atom

25.87

Å³

c/a Ratio

0.7021

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.2183

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001050

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.750

Element Family

Alkali-AlkEarth

Solute Fraction

0.250

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7356

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.1160

J/mol·K

Ω Parameter

1.6304

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.885%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1616

smaller = more stable mixing

VEC

2.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.930

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.610

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaadxtmh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1021313

Reference Citation

The crystal structure and related material properties of KHfMg6 were obtained from the Materials Project database (MP-ID: mp-1021313, 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_KHfMg6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.65551448
_cell_length_b   6.65551448
_cell_length_c   4.67310500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.04855245
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHfMg6
_chemical_formula_sum   'K1 Hf1 Mg6'
_cell_volume   206.99919136
_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  0.13173000  0.13173000  0.50000000  1.0
  Hf  Hf1  1  0.62245600  0.62245600  0.50000000  1.0
  Mg  Mg2  1  0.63155600  0.11915200  0.50000000  1.0
  Mg  Mg3  1  0.11915200  0.63155600  0.50000000  1.0
  Mg  Mg4  1  0.84838900  0.39679500  0.00000000  1.0
  Mg  Mg5  1  0.39679500  0.84838900  0.00000000  1.0
  Mg  Mg6  1  0.40066400  0.40066400  0.00000000  1.0
  Mg  Mg7  1  0.84925900  0.84925900  0.00000000  1.0

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