NaMg6Cu
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1022090 · Space group: Amm2 (#38)
Basic Information
Formula
NaMg6Cu
MP-ID
mp-1022090
Elements
3
Sites
16
Density
2.2107
g/cm³
Volume
349.08
ų
Cell a
5.0389
Å
Cell b
6.3536
Å
Cell c
10.9037
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 |
|---|---|---|---|
| 16.15 | 5.4896 | 20.9 | (0,1,1) |
| 16.26 | 5.4519 | 7.8 | (0,0,2) |
| 17.60 | 5.0389 | 5.9 | (1,0,0) |
| 23.97 | 3.7122 | 11.0 | (1,1,1) |
| 24.05 | 3.7004 | 5.3 | (1,0,2) |
| 28.09 | 3.1768 | 2.1 | (0,2,0) |
| 28.29 | 3.1549 | 4.6 | (0,1,3) |
| 32.62 | 2.7448 | 25.5 | (0,2,2) |
| 32.86 | 2.7259 | 13.3 | (0,0,4) |
| 33.34 | 2.6873 | 2.6 | (1,2,0) |
| 33.51 | 2.6740 | 5.7 | (1,1,3) |
| 35.64 | 2.5194 | 37.5 | (2,0,0) |
| 37.31 | 2.4104 | 100.0 | (1,2,2) |
| 37.51 | 2.3976 | 48.3 | (1,0,4) |
| 39.35 | 2.2898 | 4.5 | (2,1,1) |
| 39.40 | 2.2870 | 1.8 | (2,0,2) |
| 45.98 | 1.9740 | 1.0 | (2,2,0) |
| 46.11 | 1.9687 | 2.3 | (2,1,3) |
| 47.30 | 1.9219 | 3.1 | (1,3,1) |
| 47.51 | 1.9137 | 2.3 | (1,2,4) |
| 47.64 | 1.9089 | 3.0 | (1,1,5) |
| 49.08 | 1.8561 | 15.4 | (2,2,2) |
| 49.25 | 1.8502 | 8.1 | (2,0,4) |
| 53.26 | 1.7200 | 1.7 | (1,3,3) |
Energy Properties
Formation Energy/atom
0.11644
eV/atom
Energy/atom
-4.81191
eV/atom
Energy above Hull
0.1493
eV/atom
Uncorrected Energy
-1.7852
eV/atom
Volume/atom
21.82
ų
c/a Ratio
2.1639
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0011
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
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
0.8094
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
9.142%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2467
smaller = more stable mixing
VEC
3.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-6.864
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
0.689
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-1022090
Reference Citation
The crystal structure and related material properties of NaMg6Cu were obtained from the Materials Project database (MP-ID: mp-1022090, 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_NaMg6Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03886100
_cell_length_b 6.35363900
_cell_length_c 10.90372200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaMg6Cu
_chemical_formula_sum 'Na2 Mg12 Cu2'
_cell_volume 349.08379126
_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
Na Na0 1 0.50000000 0.50000000 0.83361400 1.0
Na Na1 1 0.50000000 0.00000000 0.33361400 1.0
Mg Mg2 1 0.50000000 0.24791600 0.08390600 1.0
Mg Mg3 1 0.50000000 0.75208400 0.08390600 1.0
Mg Mg4 1 0.00000000 0.23769000 0.91406600 1.0
Mg Mg5 1 0.00000000 0.76231000 0.91406600 1.0
Mg Mg6 1 0.00000000 0.50000000 0.17214100 1.0
Mg Mg7 1 0.00000000 0.50000000 0.66439000 1.0
Mg Mg8 1 0.50000000 0.74791600 0.58390600 1.0
Mg Mg9 1 0.50000000 0.25208400 0.58390600 1.0
Mg Mg10 1 0.00000000 0.73769000 0.41406600 1.0
Mg Mg11 1 0.00000000 0.26231000 0.41406600 1.0
Mg Mg12 1 0.00000000 0.00000000 0.67214100 1.0
Mg Mg13 1 0.00000000 0.00000000 0.16439000 1.0
Cu Cu14 1 0.50000000 0.50000000 0.33391500 1.0
Cu Cu15 1 0.50000000 0.00000000 0.83391500 1.0
