KMg14Cu

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1027836 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

KMg14Cu

MP-ID

mp-1027836

Elements

Sites

Density

1.9460

g/cm³

Volume

377.95

Å³

Cell a

6.4605

Cell b

6.4605

Cell c

10.4560

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
8.46	10.4560	7.1	(0,0,0,1)
15.84	5.5950	8.8	(1,0,-1,0)
16.96	5.2280	3.0	(0,0,0,2)
17.98	4.9331	3.7	(1,0,-1,1)
23.29	3.8199	6.9	(1,0,-1,2)
27.61	3.2303	2.3	(2,-1,-1,0)
30.21	2.9583	1.0	(1,0,-1,3)
31.99	2.7975	25.7	(2,0,-2,0)
32.58	2.7480	2.7	(2,-1,-1,2)
34.31	2.6140	24.0	(0,0,0,4)
36.43	2.4666	100.0	(2,0,-2,2)
37.98	2.3692	1.8	(2,-1,-1,3)
37.99	2.3683	1.7	(1,0,-1,4)
41.39	2.1817	2.7	(2,0,-2,3)
42.76	2.1147	1.2	(3,-1,-2,0)
44.59	2.0320	1.5	(2,-1,-1,4)
46.31	1.9604	2.3	(3,-1,-2,2)
46.35	1.9589	1.2	(1,0,-1,5)
47.61	1.9100	15.1	(2,0,-2,4)
54.81	1.6750	1.3	(2,0,-2,5)
57.02	1.6151	17.3	(4,-2,-2,0)
62.82	1.4792	15.0	(2,0,-2,6)
66.89	1.3988	2.7	(4,0,-4,0)
68.26	1.3740	5.7	(4,-2,-2,4)

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Energy Properties

Formation Energy/atom

0.13350

eV/atom

Energy/atom

-4.56871

eV/atom

Energy above Hull

0.1499

eV/atom

Uncorrected Energy

-1.5982

eV/atom

Volume/atom

23.62

Å³

c/a Ratio

1.6185

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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 · 0.875

Element Family

Alkali-AlkEarth

Solute Fraction

0.125

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.4634

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

3.8528

J/mol·K

Ω Parameter

1.6090

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.454%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1916

smaller = more stable mixing

VEC

2.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.188

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.723

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgmme

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1027836

Reference Citation

The crystal structure and related material properties of KMg14Cu were obtained from the Materials Project database (MP-ID: mp-1027836, 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_KMg14Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.46053241
_cell_length_b   6.46053187
_cell_length_c   10.45603952
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000271
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMg14Cu
_chemical_formula_sum   'K1 Mg14 Cu1'
_cell_volume   377.95006008
_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  0.16666700  0.33333300  0.62500000  1.0
  Mg  Mg1  1  0.15838845  0.82919373  0.12500000  1.0
  Mg  Mg2  1  0.17394082  0.83696991  0.62500000  1.0
  Mg  Mg3  1  0.67080627  0.34161155  0.12500000  1.0
  Mg  Mg4  1  0.66303009  0.32605918  0.62500000  1.0
  Mg  Mg5  1  0.67080627  0.82919373  0.12500000  1.0
  Mg  Mg6  1  0.66303009  0.83696991  0.62500000  1.0
  Mg  Mg7  1  0.33202138  0.16797862  0.35149184  1.0
  Mg  Mg8  1  0.33202138  0.16797862  0.89850816  1.0
  Mg  Mg9  1  0.33202138  0.66404377  0.35149184  1.0
  Mg  Mg10  1  0.33202138  0.66404377  0.89850816  1.0
  Mg  Mg11  1  0.83595623  0.16797862  0.35149184  1.0
  Mg  Mg12  1  0.83595623  0.16797862  0.89850816  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.38071840  1.0
  Mg  Mg14  1  0.83333300  0.66666700  0.86928160  1.0
  Cu  Cu15  1  0.16666700  0.33333300  0.12500000  1.0

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