Y5Mg8Cu5
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-646125 · Space group: Pmma (#51)
Basic Information
Formula
Y5Mg8Cu5
MP-ID
mp-646125
Elements
3
Sites
36
Density
4.0517
g/cm³
Volume
784.18
ų
Cell a
4.0059
Å
Cell b
7.4178
Å
Cell c
26.3906
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pmma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
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 |
|---|---|---|---|
| 6.70 | 13.1953 | 67.5 | (0,0,2) |
| 13.42 | 6.5976 | 36.4 | (0,0,4) |
| 13.69 | 6.4661 | 3.9 | (0,1,2) |
| 15.63 | 5.6708 | 7.9 | (0,1,3) |
| 20.19 | 4.3984 | 3.7 | (0,0,6) |
| 20.65 | 4.3005 | 4.4 | (0,1,5) |
| 22.19 | 4.0059 | 6.1 | (1,0,0) |
| 23.21 | 3.8331 | 6.7 | (1,0,2) |
| 23.51 | 3.7833 | 29.8 | (0,1,6) |
| 23.99 | 3.7089 | 4.0 | (0,2,0) |
| 24.23 | 3.6728 | 5.8 | (0,2,1) |
| 24.94 | 3.5705 | 4.1 | (0,2,2) |
| 26.07 | 3.4175 | 2.1 | (0,2,3) |
| 27.03 | 3.2988 | 5.8 | (0,0,8) |
| 27.26 | 3.2719 | 7.3 | (1,1,3) |
| 27.59 | 3.2330 | 9.0 | (0,2,4) |
| 29.43 | 3.0346 | 3.6 | (0,2,5) |
| 29.64 | 3.0142 | 2.0 | (0,1,8) |
| 30.18 | 2.9617 | 2.8 | (1,0,6) |
| 30.50 | 2.9312 | 17.5 | (1,1,5) |
| 31.55 | 2.8354 | 4.0 | (0,2,6) |
| 32.55 | 2.7505 | 50.8 | (1,1,6) |
| 32.91 | 2.7215 | 8.9 | (1,2,0) |
| 33.09 | 2.7072 | 56.7 | (1,2,1) |
Energy Properties
Formation Energy/atom
-0.16582
eV/atom
Energy/atom
-3.83722
eV/atom
Energy above Hull
0.0008
eV/atom
Uncorrected Energy
-3.8372
eV/atom
Volume/atom
21.78
ų
c/a Ratio
6.5880
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0005
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 · 0.444
Element Family
Alkali-AlkEarth
Solute Fraction
0.556
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0720
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.9130
J/mol·K
Ω Parameter
0.5844
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.515%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2822
smaller = more stable mixing
VEC
4.778
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-19.630
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9758
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.643
Family
Mg-rich Multi-Component
Matrix Element
Mg · 0.444
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-646125
Reference Citation
The crystal structure and related material properties of Y5Mg8Cu5 were obtained from the Materials Project database (MP-ID: mp-646125, 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_Y5Mg8Cu5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00586200
_cell_length_b 7.41774500
_cell_length_c 26.39054600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y5Mg8Cu5
_chemical_formula_sum 'Y10 Mg16 Cu10'
_cell_volume 784.18089795
_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
Y Y0 1 0.50000000 0.42703000 0.14997900 1.0
Y Y1 1 0.50000000 0.57297000 0.85002100 1.0
Y Y2 1 0.50000000 0.80138500 0.25000000 1.0
Y Y3 1 0.50000000 0.92413000 0.39436300 1.0
Y Y4 1 0.50000000 0.07587000 0.89436300 1.0
Y Y5 1 0.50000000 0.19861500 0.75000000 1.0
Y Y6 1 0.50000000 0.07587000 0.60563700 1.0
Y Y7 1 0.50000000 0.92413000 0.10563700 1.0
Y Y8 1 0.50000000 0.57297000 0.64997900 1.0
Y Y9 1 0.50000000 0.42703000 0.35002100 1.0
Mg Mg10 1 0.00000000 0.90556200 0.81002800 1.0
Mg Mg11 1 0.50000000 0.29976100 0.02355700 1.0
Mg Mg12 1 0.00000000 0.59724000 0.43871300 1.0
Mg Mg13 1 0.00000000 0.46090400 0.25000000 1.0
Mg Mg14 1 0.00000000 0.09443800 0.31002800 1.0
Mg Mg15 1 0.50000000 0.70023900 0.97644300 1.0
Mg Mg16 1 0.00000000 0.40276000 0.93871300 1.0
Mg Mg17 1 0.00000000 0.59724000 0.06128700 1.0
Mg Mg18 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg19 1 0.50000000 0.29976100 0.47644300 1.0
Mg Mg20 1 0.00000000 0.40276000 0.56128700 1.0
Mg Mg21 1 0.50000000 0.70023900 0.52355700 1.0
Mg Mg22 1 0.00000000 0.09443800 0.18997200 1.0
Mg Mg23 1 0.00000000 0.53909600 0.75000000 1.0
Mg Mg24 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg25 1 0.00000000 0.90556200 0.68997200 1.0
Cu Cu26 1 0.50000000 0.21764200 0.25000000 1.0
Cu Cu27 1 0.00000000 0.21631000 0.08883100 1.0
Cu Cu28 1 0.00000000 0.21631000 0.41116900 1.0
Cu Cu29 1 0.00000000 0.28317600 0.83286100 1.0
Cu Cu30 1 0.00000000 0.78369000 0.91116900 1.0
Cu Cu31 1 0.50000000 0.78235800 0.75000000 1.0
Cu Cu32 1 0.00000000 0.71682400 0.16713900 1.0
Cu Cu33 1 0.00000000 0.78369000 0.58883100 1.0
Cu Cu34 1 0.00000000 0.71682400 0.33286100 1.0
Cu Cu35 1 0.00000000 0.28317600 0.66713900 1.0
