Mg6CdCu

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1022079 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6CdCu

MP-ID

mp-1022079

Elements

Sites

Density

3.2514

g/cm³

Volume

328.69

Å³

Cell a

5.0085

Cell b

6.1195

Cell c

10.7241

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
16.53	5.3621	12.8	(0,0,2)
16.68	5.3150	59.8	(0,1,1)
17.71	5.0085	4.1	(1,0,0)
24.32	3.6602	26.3	(1,0,2)
24.42	3.6451	22.9	(1,1,1)
28.93	3.0867	2.6	(0,1,3)
29.19	3.0597	10.4	(0,2,0)
33.42	2.6810	14.5	(0,0,4)
33.73	2.6575	22.5	(0,2,2)
34.12	2.6277	27.3	(1,1,3)
34.35	2.6111	1.6	(1,2,0)
35.86	2.5042	39.1	(2,0,0)
38.07	2.3637	46.8	(1,0,4)
38.34	2.3475	100.0	(1,2,2)
39.73	2.2690	2.9	(2,0,2)
39.79	2.2654	13.8	(2,1,1)
44.78	2.0241	5.6	(0,1,5)
44.95	2.0165	2.4	(0,2,4)
45.25	2.0039	4.4	(0,3,1)
46.71	1.9447	1.4	(2,1,3)
46.88	1.9379	5.5	(2,2,0)
48.51	1.8766	2.4	(1,1,5)
48.68	1.8705	7.3	(1,2,4)
48.96	1.8605	3.8	(1,3,1)

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Energy Properties

Formation Energy/atom

0.02641

eV/atom

Energy/atom

-1.82885

eV/atom

Energy above Hull

0.0888

eV/atom

Uncorrected Energy

-1.8289

eV/atom

Volume/atom

20.54

Å³

c/a Ratio

2.1412

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0027

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

0.5305

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.829%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2165

smaller = more stable mixing

VEC

4.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.794

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgefx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1022079

Reference Citation

The crystal structure and related material properties of Mg6CdCu were obtained from the Materials Project database (MP-ID: mp-1022079, 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_Mg6CdCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.00848000
_cell_length_b   6.11946100
_cell_length_c   10.72413000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6CdCu
_chemical_formula_sum   'Mg12 Cd2 Cu2'
_cell_volume   328.68598406
_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
  Mg  Mg0  1  0.00000000  0.75011900  0.08428300  1.0
  Mg  Mg1  1  0.00000000  0.24988100  0.08428300  1.0
  Mg  Mg2  1  0.00000000  0.00000000  0.33260500  1.0
  Mg  Mg3  1  0.50000000  0.25787700  0.41162500  1.0
  Mg  Mg4  1  0.50000000  0.74212300  0.41162500  1.0
  Mg  Mg5  1  0.50000000  0.00000000  0.16789000  1.0
  Mg  Mg6  1  0.00000000  0.25011900  0.58428300  1.0
  Mg  Mg7  1  0.00000000  0.74988100  0.58428300  1.0
  Mg  Mg8  1  0.00000000  0.50000000  0.83260500  1.0
  Mg  Mg9  1  0.50000000  0.75787700  0.91162500  1.0
  Mg  Mg10  1  0.50000000  0.24212300  0.91162500  1.0
  Mg  Mg11  1  0.50000000  0.50000000  0.66789000  1.0
  Cd  Cd12  1  0.50000000  0.50000000  0.16780100  1.0
  Cd  Cd13  1  0.50000000  0.00000000  0.66780100  1.0
  Cu  Cu14  1  0.00000000  0.50000000  0.33988800  1.0
  Cu  Cu15  1  0.00000000  0.00000000  0.83988800  1.0

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