Mg14CuNi

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1027871 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg14CuNi

MP-ID

mp-1027871

Elements

Sites

Density

2.3085

g/cm³

Volume

332.70

Å³

Cell a

6.2826

Cell b

6.3927

Cell c

9.6220

α Angle

90.00

β Angle

90.00

γ Angle

120.58

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
9.19	9.6220	45.0	(0,0,1)
16.39	5.4088	12.5	(1,0,0)
18.44	4.8110	7.6	(0,0,2)
18.82	4.7149	17.2	(1,0,1)
24.77	3.5947	5.9	(1,0,2)
27.91	3.1963	2.2	(1,-2,0)
29.45	3.0333	2.0	(1,-2,1)
32.45	2.7588	5.0	(1,0,3)
32.54	2.7518	25.4	(2,-2,0)
33.13	2.7044	13.4	(2,0,0)
33.66	2.6623	2.0	(1,-2,2)
33.88	2.6457	3.6	(2,-2,1)
34.45	2.6035	1.1	(2,0,1)
37.38	2.4055	29.6	(0,0,4)
37.66	2.3886	100.0	(2,-2,2)
38.18	2.3575	41.7	(2,0,2)
39.82	2.2640	5.2	(1,-2,3)
41.07	2.1979	2.4	(1,0,4)
43.32	2.0885	3.0	(2,-2,3)
43.32	2.0885	3.0	(0,2,3)
43.79	2.0675	2.4	(2,0,3)
43.85	2.0646	2.0	(3,-2,0)
44.90	2.0186	3.6	(3,-2,1)
44.90	2.0186	3.6	(1,2,1)

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Energy Properties

Formation Energy/atom

0.04590

eV/atom

Energy/atom

-1.99822

eV/atom

Energy above Hull

0.0931

eV/atom

Uncorrected Energy

-1.9982

eV/atom

Volume/atom

20.79

Å³

c/a Ratio

1.5315

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0092

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

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

0.5930

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.234%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1968

smaller = more stable mixing

VEC

3.063

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.500

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.800

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgmnn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1027871

Reference Citation

The crystal structure and related material properties of Mg14CuNi were obtained from the Materials Project database (MP-ID: mp-1027871, 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_Mg14CuNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.28264140
_cell_length_b   6.39265309
_cell_length_c   9.62203863
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.58095565
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14CuNi
_chemical_formula_sum   'Mg14 Cu1 Ni1'
_cell_volume   332.69697460
_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  0.17599002  0.33799451  0.62500000  1.0
  Mg  Mg1  1  0.17594050  0.83796975  0.62500000  1.0
  Mg  Mg2  1  0.72558509  0.36393967  0.12500000  1.0
  Mg  Mg3  1  0.66266534  0.33266777  0.62500000  1.0
  Mg  Mg4  1  0.72558509  0.86164442  0.12500000  1.0
  Mg  Mg5  1  0.66266534  0.82999658  0.62500000  1.0
  Mg  Mg6  1  0.31426674  0.15374905  0.33791603  1.0
  Mg  Mg7  1  0.31426674  0.15374905  0.91208397  1.0
  Mg  Mg8  1  0.31426674  0.66051869  0.33791603  1.0
  Mg  Mg9  1  0.31426674  0.66051869  0.91208397  1.0
  Mg  Mg10  1  0.83245750  0.16622925  0.37591267  1.0
  Mg  Mg11  1  0.83245750  0.16622925  0.87408733  1.0
  Mg  Mg12  1  0.83629990  0.66815045  0.37201134  1.0
  Mg  Mg13  1  0.83629990  0.66815045  0.87798866  1.0
  Cu  Cu14  1  0.14014823  0.32007362  0.12500000  1.0
  Ni  Ni15  1  0.13683862  0.81841881  0.12500000  1.0

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