YMg6Cu
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1022964 · Space group: Amm2 (#38)
Basic Information
Formula
YMg6Cu
MP-ID
mp-1022964
Elements
3
Sites
16
Density
2.7391
g/cm³
Volume
361.66
ų
Cell a
4.9547
Å
Cell b
6.0588
Å
Cell c
12.0478
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 |
|---|---|---|---|
| 14.71 | 6.0239 | 42.7 | (0,0,2) |
| 16.38 | 5.4128 | 7.9 | (0,1,1) |
| 17.90 | 4.9547 | 29.2 | (1,0,0) |
| 23.25 | 3.8266 | 25.8 | (1,0,2) |
| 24.35 | 3.6547 | 6.7 | (1,1,1) |
| 26.63 | 3.3474 | 7.6 | (0,1,3) |
| 29.49 | 3.0294 | 8.8 | (0,2,0) |
| 29.66 | 3.0120 | 11.4 | (0,0,4) |
| 32.27 | 2.7737 | 23.4 | (1,1,3) |
| 33.10 | 2.7064 | 37.8 | (0,2,2) |
| 34.71 | 2.5846 | 11.2 | (1,2,0) |
| 34.86 | 2.5737 | 58.2 | (1,0,4) |
| 36.26 | 2.4773 | 42.0 | (2,0,0) |
| 37.88 | 2.3752 | 100.0 | (1,2,2) |
| 39.32 | 2.2912 | 7.5 | (2,0,2) |
| 40.03 | 2.2526 | 1.5 | (2,1,1) |
| 40.28 | 2.2390 | 12.8 | (0,1,5) |
| 42.32 | 2.1359 | 3.4 | (0,2,4) |
| 44.40 | 2.0403 | 11.2 | (1,1,5) |
| 45.55 | 1.9913 | 3.4 | (2,1,3) |
| 46.29 | 1.9614 | 6.1 | (1,2,4) |
| 47.41 | 1.9177 | 4.5 | (2,2,0) |
| 47.52 | 1.9133 | 5.9 | (2,0,4) |
| 48.95 | 1.8610 | 1.6 | (1,0,6) |
Energy Properties
Formation Energy/atom
0.03920
eV/atom
Energy/atom
-2.50969
eV/atom
Energy above Hull
0.1203
eV/atom
Uncorrected Energy
-2.5097
eV/atom
Volume/atom
22.60
ų
c/a Ratio
2.4316
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0075
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
0.5975
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
8.364%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2015
smaller = more stable mixing
VEC
3.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-11.125
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
0.748
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-1022964
Reference Citation
The crystal structure and related material properties of YMg6Cu were obtained from the Materials Project database (MP-ID: mp-1022964, 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_YMg6Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95465500
_cell_length_b 6.05874800
_cell_length_c 12.04779500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YMg6Cu
_chemical_formula_sum 'Y2 Mg12 Cu2'
_cell_volume 361.66283126
_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 0.00000000 0.18847200 1.0
Y Y1 1 0.50000000 0.50000000 0.68847200 1.0
Mg Mg2 1 0.50000000 0.24922800 0.43462700 1.0
Mg Mg3 1 0.50000000 0.75077200 0.43462700 1.0
Mg Mg4 1 0.00000000 0.74567500 0.07975800 1.0
Mg Mg5 1 0.00000000 0.25432500 0.07975800 1.0
Mg Mg6 1 0.00000000 0.00000000 0.34623500 1.0
Mg Mg7 1 0.00000000 0.50000000 0.30300000 1.0
Mg Mg8 1 0.50000000 0.74922800 0.93462700 1.0
Mg Mg9 1 0.50000000 0.25077200 0.93462700 1.0
Mg Mg10 1 0.00000000 0.24567500 0.57975800 1.0
Mg Mg11 1 0.00000000 0.75432500 0.57975800 1.0
Mg Mg12 1 0.00000000 0.50000000 0.84623500 1.0
Mg Mg13 1 0.00000000 0.00000000 0.80300000 1.0
Cu Cu14 1 0.50000000 0.50000000 0.13352000 1.0
Cu Cu15 1 0.50000000 0.00000000 0.63352000 1.0
