Mg14CoCu

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1027849 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Mg14CoCu

MP-ID

mp-1027849

Elements

Sites

Density

2.3906

g/cm³

Volume

321.43

Å³

Cell a

6.2016

Cell b

6.2016

Cell c

9.6505

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
16.51	5.3707	18.3	(1,0,-1,0)
18.39	4.8252	3.8	(0,0,0,2)
24.81	3.5894	8.7	(1,0,-1,2)
28.79	3.1008	4.0	(2,-1,-1,0)
33.37	2.6854	26.6	(2,0,-2,0)
34.38	2.6086	4.6	(2,-1,-1,2)
37.27	2.4126	24.1	(0,0,0,4)
38.36	2.3465	100.0	(2,0,-2,2)
41.01	2.2008	3.7	(1,0,-1,4)
44.64	2.0299	1.3	(3,-1,-2,0)
47.77	1.9041	1.9	(2,-1,-1,4)
48.66	1.8711	1.8	(3,-1,-2,2)
48.66	1.8711	3.6	(2,1,-3,2)
50.88	1.7947	15.2	(2,0,-2,4)
54.68	1.6784	1.4	(3,0,-3,2)
59.64	1.5504	5.6	(4,-2,-2,0)
59.64	1.5504	11.2	(2,2,-4,0)
65.59	1.4233	1.1	(4,-1,-3,2)
67.93	1.3798	16.8	(2,0,-2,6)
70.08	1.3427	1.8	(4,0,-4,0)
72.46	1.3043	5.9	(4,-2,-2,4)
72.46	1.3043	11.9	(2,2,-4,4)
73.17	1.2935	8.7	(4,0,-4,2)
73.17	1.2935	4.4	(0,4,-4,2)

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Energy Properties

Formation Energy/atom

0.08824

eV/atom

Energy/atom

-5.06497

eV/atom

Energy above Hull

0.1046

eV/atom

Uncorrected Energy

-2.0215

eV/atom

Volume/atom

20.09

Å³

c/a Ratio

1.5561

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0633

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000200

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.875

Element Family

Alkali-AlkEarth

Solute Fraction

0.125

Interstitial Fraction

0.000

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

0.4477

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.119%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1919

smaller = more stable mixing

VEC

3.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.632

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgmmr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1027849

Reference Citation

The crystal structure and related material properties of Mg14CoCu were obtained from the Materials Project database (MP-ID: mp-1027849, 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_Mg14CoCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.20155710
_cell_length_b   6.20155663
_cell_length_c   9.65047012
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000250
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14CoCu
_chemical_formula_sum   'Mg14 Co1 Cu1'
_cell_volume   321.42566554
_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
  Mg  Mg0  1  0.16669482  0.83334691  0.12500000  1.0
  Mg  Mg1  1  0.16657989  0.83328945  0.62500000  1.0
  Mg  Mg2  1  0.66665309  0.33330518  0.12500000  1.0
  Mg  Mg3  1  0.66671055  0.33342011  0.62500000  1.0
  Mg  Mg4  1  0.66665309  0.83334691  0.12500000  1.0
  Mg  Mg5  1  0.66671055  0.83328945  0.62500000  1.0
  Mg  Mg6  1  0.32468985  0.17531015  0.37804651  1.0
  Mg  Mg7  1  0.32468985  0.17531015  0.87195349  1.0
  Mg  Mg8  1  0.32468985  0.64938070  0.37804651  1.0
  Mg  Mg9  1  0.32468985  0.64938070  0.87195349  1.0
  Mg  Mg10  1  0.85061930  0.17531015  0.37804651  1.0
  Mg  Mg11  1  0.85061930  0.17531015  0.87195349  1.0
  Mg  Mg12  1  0.83333300  0.66666700  0.37377281  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.87622719  1.0
  Co  Co14  1  0.16666700  0.33333300  0.62500000  1.0
  Cu  Cu15  1  0.16666700  0.33333300  0.12500000  1.0

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