KMg6Cu

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1022100 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

KMg6Cu

MP-ID

mp-1022100

Elements

Sites

Density

2.1042

g/cm³

Volume

392.18

Å³

Cell a

5.2391

Cell b

6.5155

Cell c

11.4890

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
15.42	5.7445	12.6	(0,0,2)
15.64	5.6676	9.0	(0,1,1)
16.92	5.2391	10.6	(1,0,0)
22.98	3.8710	10.9	(1,0,2)
23.12	3.8472	2.3	(1,1,1)
27.01	3.3016	1.5	(0,1,3)
27.38	3.2577	3.6	(0,2,0)
31.14	2.8723	15.2	(0,0,4)
31.57	2.8338	26.0	(0,2,2)
32.04	2.7932	2.1	(1,1,3)
32.36	2.7665	4.1	(1,2,0)
34.23	2.6195	37.9	(2,0,0)
35.65	2.5186	49.6	(1,0,4)
36.03	2.4925	100.0	(1,2,2)
37.74	2.3834	2.7	(2,0,2)
37.84	2.3778	2.3	(2,1,1)
41.93	2.1545	2.1	(0,2,4)
44.37	2.0414	1.8	(2,2,0)
45.29	2.0025	1.9	(1,1,5)
45.52	1.9926	2.9	(1,2,4)
45.92	1.9764	1.9	(1,3,1)
46.95	1.9355	9.1	(2,0,4)
47.25	1.9236	15.9	(2,2,2)
50.76	1.7985	1.2	(1,0,6)

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Energy Properties

Formation Energy/atom

0.24410

eV/atom

Energy/atom

-4.99101

eV/atom

Energy above Hull

0.2769

eV/atom

Uncorrected Energy

-1.6190

eV/atom

Volume/atom

24.51

Å³

c/a Ratio

2.1930

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0018

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.750

Element Family

Alkali-AlkEarth

Solute Fraction

0.250

Interstitial Fraction

0.000

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

Related Tasks

Related computation task IDs (1)

aaacgeha

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1022100

Reference Citation

The crystal structure and related material properties of KMg6Cu were obtained from the Materials Project database (MP-ID: mp-1022100, 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   5.23907100
_cell_length_b   6.51548900
_cell_length_c   11.48901500
_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   392.17878474
_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  0.16622500  1.0
  K  K1  1  0.50000000  0.00000000  0.66622500  1.0
  Mg  Mg2  1  0.50000000  0.25386300  0.41709300  1.0
  Mg  Mg3  1  0.50000000  0.74613700  0.41709300  1.0
  Mg  Mg4  1  0.00000000  0.77000300  0.08318700  1.0
  Mg  Mg5  1  0.00000000  0.22999700  0.08318700  1.0
  Mg  Mg6  1  0.00000000  0.00000000  0.32815800  1.0
  Mg  Mg7  1  0.00000000  0.50000000  0.34176900  1.0
  Mg  Mg8  1  0.50000000  0.75386300  0.91709300  1.0
  Mg  Mg9  1  0.50000000  0.24613700  0.91709300  1.0
  Mg  Mg10  1  0.00000000  0.27000300  0.58318700  1.0
  Mg  Mg11  1  0.00000000  0.72999700  0.58318700  1.0
  Mg  Mg12  1  0.00000000  0.50000000  0.82815800  1.0
  Mg  Mg13  1  0.00000000  0.00000000  0.84176900  1.0
  Cu  Cu14  1  0.50000000  0.00000000  0.16328500  1.0
  Cu  Cu15  1  0.50000000  0.50000000  0.66328500  1.0

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