KMg6Cu

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1022143 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

KMg6Cu

MP-ID

mp-1022143

Elements

Sites

Density

2.0442

g/cm³

Volume

403.68

Å³

Cell a

4.9528

Cell b

6.3539

Cell c

12.8275

α Angle

90.00

β Angle

90.00

γ Angle

90.00

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
13.81	6.4138	15.5	(0,0,2)
15.56	5.6937	33.6	(0,1,1)
17.91	4.9528	2.3	(1,0,0)
22.68	3.9201	21.6	(1,0,2)
23.81	3.7369	11.2	(1,1,1)
25.10	3.5474	3.2	(0,1,3)
27.82	3.2069	11.1	(0,0,4)
28.09	3.1770	3.9	(0,2,0)
31.01	2.8840	32.0	(1,1,3)
31.42	2.8469	24.4	(0,2,2)
33.28	2.6919	38.2	(1,0,4)
33.51	2.6741	1.2	(1,2,0)
36.28	2.4764	38.9	(2,0,0)
36.40	2.4682	100.0	(1,2,2)
37.82	2.3789	15.5	(0,1,5)
38.99	2.3102	2.6	(2,0,2)
39.69	2.2709	6.4	(2,1,1)
39.95	2.2570	6.0	(0,2,4)
42.14	2.1444	6.0	(1,1,5)
42.27	2.1379	4.7	(0,0,6)
43.30	2.0897	1.9	(0,3,1)
44.09	2.0538	11.6	(1,2,4)
44.62	2.0306	1.5	(2,1,3)
46.25	1.9629	3.9	(1,0,6)

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Energy Properties

Formation Energy/atom

0.20770

eV/atom

Energy/atom

-5.02741

eV/atom

Energy above Hull

0.2405

eV/atom

Uncorrected Energy

-1.6554

eV/atom

Volume/atom

25.23

Å³

c/a Ratio

2.5899

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0015

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

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

1.4745

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.548%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2709

smaller = more stable mixing

VEC

3.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.750

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.628

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaacgeje

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1022143

Reference Citation

The crystal structure and related material properties of KMg6Cu were obtained from the Materials Project database (MP-ID: mp-1022143, 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_KMg6Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.95282200
_cell_length_b   6.35393700
_cell_length_c   12.82753300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMg6Cu
_chemical_formula_sum   'K2 Mg12 Cu2'
_cell_volume   403.68142397
_cell_formula_units_Z   2
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  0.19820400  1.0
  K  K1  1  0.50000000  0.00000000  0.69820400  1.0
  Mg  Mg2  1  0.00000000  0.75716000  0.05444700  1.0
  Mg  Mg3  1  0.00000000  0.24284000  0.05444700  1.0
  Mg  Mg4  1  0.00000000  0.00000000  0.31554400  1.0
  Mg  Mg5  1  0.50000000  0.25249100  0.42163400  1.0
  Mg  Mg6  1  0.50000000  0.74750900  0.42163400  1.0
  Mg  Mg7  1  0.50000000  0.00000000  0.14967800  1.0
  Mg  Mg8  1  0.00000000  0.25716000  0.55444700  1.0
  Mg  Mg9  1  0.00000000  0.74284000  0.55444700  1.0
  Mg  Mg10  1  0.00000000  0.50000000  0.81554400  1.0
  Mg  Mg11  1  0.50000000  0.75249100  0.92163400  1.0
  Mg  Mg12  1  0.50000000  0.24750900  0.92163400  1.0
  Mg  Mg13  1  0.50000000  0.50000000  0.64967800  1.0
  Cu  Cu14  1  0.00000000  0.50000000  0.38441200  1.0
  Cu  Cu15  1  0.00000000  0.00000000  0.88441200  1.0

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