NdMgCu4
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1071051 · Space group: F-43m (#216)
Basic Information
Formula
NdMgCu4
MP-ID
mp-1071051
Elements
3
Sites
6
Density
7.3322
g/cm³
Volume
95.74
ų
Cell a
5.1349
Å
Cell b
5.1349
Å
Cell c
5.1349
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
cF
Stability
Yes
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 16)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 21.19 | 4.1926 | 16.4 | (1,1,1) |
| 24.52 | 3.6309 | 21.3 | (1,1,0) |
| 34.95 | 2.5675 | 31.3 | (2,1,1) |
| 41.23 | 2.1895 | 100.0 | (2,2,1) |
| 43.15 | 2.0963 | 35.8 | (2,2,2) |
| 50.26 | 1.8155 | 2.0 | (2,2,0) |
| 55.13 | 1.6660 | 5.2 | (3,2,2) |
| 56.69 | 1.6238 | 6.8 | (3,2,1) |
| 62.68 | 1.4823 | 11.4 | (3,3,2) |
| 66.96 | 1.3975 | 30.6 | (3,3,3) |
| 73.82 | 1.2837 | 22.1 | (4,2,2) |
| 77.81 | 1.2275 | 2.7 | (4,3,2) |
| 79.13 | 1.2103 | 3.8 | (4,3,3) |
| 84.35 | 1.1482 | 4.9 | (4,3,1) |
| 88.24 | 1.1074 | 10.5 | (4,4,3) |
| 89.53 | 1.0948 | 11.8 | (4,4,2) |
Energy Properties
Formation Energy/atom
-0.18801
eV/atom
Energy/atom
-3.98725
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-13.0110
eV/atom
Volume/atom
15.96
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
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
Cu · 0.667
Element Family
3d-TM
Solute Fraction
0.333
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8676
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.2129
J/mol·K
Ω Parameter
0.5749
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.532%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3220
smaller = more stable mixing
VEC
8.167
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-16.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7897
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.791
Family
Cu-based Alloy
Matrix Element
Cu · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1071051
Reference Citation
The crystal structure and related material properties of NdMgCu4 were obtained from the Materials Project database (MP-ID: mp-1071051, 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_NdMgCu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13489081
_cell_length_b 5.13489081
_cell_length_c 5.13489081
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdMgCu4
_chemical_formula_sum 'Nd1 Mg1 Cu4'
_cell_volume 95.73674122
_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
Nd Nd0 1 -0.00000000 -0.00000000 -0.00000000 1.0
Mg Mg1 1 0.25000000 0.25000000 0.25000000 1.0
Cu Cu2 1 0.62286927 0.62286927 0.13139020 1.0
Cu Cu3 1 0.62286927 0.13139020 0.62286927 1.0
Cu Cu4 1 0.13139020 0.62286927 0.62286927 1.0
Cu Cu5 1 0.62286927 0.62286927 0.62286927 1.0
