Mg6CuNi
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1022124 · Space group: Amm2 (#38)
Basic Information
Formula
Mg6CuNi
MP-ID
mp-1022124
Elements
3
Sites
16
Density
2.9991
g/cm³
Volume
296.85
ų
Cell a
4.7248
Å
Cell b
6.1366
Å
Cell c
10.2384
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 17.32 | 5.1192 | 24.9 | (0,0,2) |
| 18.78 | 4.7248 | 17.2 | (1,0,0) |
| 25.66 | 3.4720 | 13.7 | (1,0,2) |
| 29.10 | 3.0683 | 6.1 | (0,2,0) |
| 34.07 | 2.6318 | 29.9 | (0,2,2) |
| 34.87 | 2.5733 | 7.5 | (1,2,0) |
| 35.06 | 2.5596 | 14.1 | (0,0,4) |
| 38.09 | 2.3624 | 35.2 | (2,0,0) |
| 39.18 | 2.2992 | 100.0 | (1,2,2) |
| 40.06 | 2.2506 | 46.1 | (1,0,4) |
| 42.13 | 2.1450 | 5.2 | (2,0,2) |
| 46.19 | 1.9655 | 2.2 | (0,2,4) |
| 48.64 | 1.8718 | 2.8 | (2,2,0) |
| 50.28 | 1.8147 | 7.0 | (1,2,4) |
| 52.02 | 1.7580 | 16.9 | (2,2,2) |
| 52.73 | 1.7360 | 8.3 | (2,0,4) |
| 53.72 | 1.7064 | 1.1 | (0,0,6) |
| 57.42 | 1.6049 | 1.8 | (1,0,6) |
| 60.33 | 1.5342 | 8.5 | (0,4,0) |
| 61.36 | 1.5109 | 1.8 | (2,2,4) |
| 61.61 | 1.5053 | 1.0 | (3,0,2) |
| 62.26 | 1.4913 | 15.0 | (0,2,6) |
| 63.28 | 1.4696 | 1.4 | (0,4,2) |
| 63.79 | 1.4592 | 1.1 | (1,4,0) |
Energy Properties
Formation Energy/atom
0.06579
eV/atom
Energy/atom
-2.39198
eV/atom
Energy above Hull
0.1602
eV/atom
Uncorrected Energy
-2.3920
eV/atom
Volume/atom
18.55
ų
c/a Ratio
2.1670
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0054
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.750
Element Family
Alkali-AlkEarth
Solute Fraction
0.250
Interstitial Fraction
0.000
High-Entropy Alloy Features
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
0.5994
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
9.740%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2577
smaller = more stable mixing
VEC
4.125
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-11.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6696
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.722
Family
Mg-based Alloy
Matrix Element
Mg · 0.750
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1022124
Reference Citation
The crystal structure and related material properties of Mg6CuNi were obtained from the Materials Project database (MP-ID: mp-1022124, 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_Mg6CuNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72474800
_cell_length_b 6.13660900
_cell_length_c 10.23842800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6CuNi
_chemical_formula_sum 'Mg12 Cu2 Ni2'
_cell_volume 296.85227600
_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 0.50000000 0.25075900 0.58461700 1.0
Mg Mg1 1 0.50000000 0.74924100 0.58461700 1.0
Mg Mg2 1 0.00000000 0.24597500 0.40950600 1.0
Mg Mg3 1 0.00000000 0.75402500 0.40950600 1.0
Mg Mg4 1 0.00000000 0.00000000 0.67184100 1.0
Mg Mg5 1 0.00000000 0.00000000 0.17412700 1.0
Mg Mg6 1 0.50000000 0.75075900 0.08461700 1.0
Mg Mg7 1 0.50000000 0.24924100 0.08461700 1.0
Mg Mg8 1 0.00000000 0.74597500 0.90950600 1.0
Mg Mg9 1 0.00000000 0.25402500 0.90950600 1.0
Mg Mg10 1 0.00000000 0.50000000 0.17184100 1.0
Mg Mg11 1 0.00000000 0.50000000 0.67412700 1.0
Cu Cu12 1 0.50000000 0.00000000 0.83284000 1.0
Cu Cu13 1 0.50000000 0.50000000 0.33284000 1.0
Ni Ni14 1 0.50000000 0.00000000 0.33295000 1.0
Ni Ni15 1 0.50000000 0.50000000 0.83295000 1.0
