Mg14CrCu

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1026868 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Mg14CrCu

MP-ID

mp-1026868

Elements

Sites

Density

2.2344

g/cm³

Volume

338.74

Å³

Cell a

6.2744

Cell b

6.2744

Cell c

9.9355

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
16.31	5.4338	14.2	(1,0,-1,0)
17.86	4.9677	3.2	(0,0,0,2)
24.28	3.6664	7.9	(1,0,-1,2)
28.45	3.1372	3.2	(2,-1,-1,0)
32.97	2.7169	25.9	(2,0,-2,0)
33.79	2.6526	1.3	(2,-1,-1,2)
33.79	2.6526	2.6	(1,1,-2,2)
36.16	2.4839	25.0	(0,0,0,4)
37.74	2.3837	100.0	(2,0,-2,2)
39.91	2.2590	2.9	(1,0,-1,4)
44.09	2.0538	1.2	(3,-1,-2,0)
46.64	1.9474	1.5	(2,-1,-1,4)
47.93	1.8980	2.6	(3,-1,-2,2)
47.93	1.8980	1.3	(1,2,-3,2)
49.74	1.8332	15.3	(2,0,-2,4)
53.88	1.7017	1.0	(3,0,-3,2)
58.87	1.5686	16.7	(4,-2,-2,0)
66.08	1.4140	17.4	(2,0,-2,6)
69.15	1.3585	1.8	(4,0,-4,0)
71.08	1.3263	6.1	(4,-2,-2,4)
71.08	1.3263	12.1	(2,2,-4,4)
72.08	1.3103	8.7	(4,0,-4,2)
72.08	1.3103	4.4	(0,4,-4,2)
76.74	1.2419	2.4	(0,0,0,8)

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Energy Properties

Formation Energy/atom

0.11403

eV/atom

Energy/atom

-2.17215

eV/atom

Energy above Hull

0.1325

eV/atom

Uncorrected Energy

-2.1722

eV/atom

Volume/atom

21.17

Å³

c/a Ratio

1.5835

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.7284

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.011010

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

0.9331

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.784%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1611

smaller = more stable mixing

VEC

2.813

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.248

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacglay

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026868

Reference Citation

The crystal structure and related material properties of Mg14CrCu were obtained from the Materials Project database (MP-ID: mp-1026868, 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_Mg14CrCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.27442625
_cell_length_b   6.27442576
_cell_length_c   9.93544623
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000263
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14CrCu
_chemical_formula_sum   'Mg14 Cr1 Cu1'
_cell_volume   338.73962438
_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  0.16527244  0.83263572  0.12500000  1.0
  Mg  Mg1  1  0.16884170  0.83442035  0.62500000  1.0
  Mg  Mg2  1  0.66736428  0.33472756  0.12500000  1.0
  Mg  Mg3  1  0.66557965  0.33115830  0.62500000  1.0
  Mg  Mg4  1  0.66736428  0.83263572  0.12500000  1.0
  Mg  Mg5  1  0.66557965  0.83442035  0.62500000  1.0
  Mg  Mg6  1  0.32749808  0.17250192  0.37173710  1.0
  Mg  Mg7  1  0.32749808  0.17250192  0.87826290  1.0
  Mg  Mg8  1  0.32749808  0.65499716  0.37173710  1.0
  Mg  Mg9  1  0.32749808  0.65499716  0.87826290  1.0
  Mg  Mg10  1  0.84500284  0.17250192  0.37173710  1.0
  Mg  Mg11  1  0.84500284  0.17250192  0.87826290  1.0
  Mg  Mg12  1  0.83333300  0.66666700  0.37495675  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.87504325  1.0
  Cr  Cr14  1  0.16666700  0.33333300  0.62500000  1.0
  Cu  Cu15  1  0.16666700  0.33333300  0.12500000  1.0

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