Basic Information
Formula
YMg14Cu
MP-ID
mp-1028087
Elements
3
Sites
16
Density
2.2485
g/cm³
Volume
363.88
ų
Cell a
6.4058
Å
Cell b
6.4058
Å
Cell c
10.2397
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6m2
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 15.98 | 5.5476 | 24.9 | (1,0,-1,0) |
| 17.32 | 5.1198 | 6.7 | (0,0,0,2) |
| 18.19 | 4.8777 | 1.1 | (1,0,-1,1) |
| 23.65 | 3.7624 | 17.1 | (1,0,-1,2) |
| 27.86 | 3.2029 | 2.1 | (2,-1,-1,0) |
| 27.86 | 3.2029 | 4.1 | (1,1,-2,0) |
| 30.76 | 2.9071 | 1.2 | (1,0,-1,3) |
| 32.27 | 2.7738 | 27.1 | (2,0,-2,0) |
| 32.99 | 2.7153 | 7.8 | (2,-1,-1,2) |
| 35.05 | 2.5599 | 24.6 | (0,0,0,4) |
| 36.85 | 2.4389 | 100.0 | (2,0,-2,2) |
| 38.74 | 2.3244 | 5.3 | (1,0,-1,4) |
| 43.14 | 2.0968 | 2.0 | (3,-1,-2,0) |
| 43.14 | 2.0968 | 1.0 | (1,2,-3,0) |
| 45.35 | 1.9997 | 3.3 | (2,-1,-1,4) |
| 46.82 | 1.9404 | 4.6 | (3,-1,-2,2) |
| 46.82 | 1.9404 | 2.3 | (1,2,-3,2) |
| 48.38 | 1.8812 | 16.5 | (2,0,-2,4) |
| 49.28 | 1.8492 | 1.3 | (3,0,-3,0) |
| 52.62 | 1.7392 | 2.0 | (3,0,-3,2) |
| 56.41 | 1.6312 | 1.6 | (1,0,-1,6) |
| 56.75 | 1.6221 | 2.6 | (3,-1,-2,4) |
| 57.55 | 1.6014 | 5.7 | (4,-2,-2,0) |
| 57.55 | 1.6014 | 11.4 | (2,2,-4,0) |
Energy Properties
Formation Energy/atom
0.04701
eV/atom
Energy/atom
-2.04267
eV/atom
Energy above Hull
0.0875
eV/atom
Uncorrected Energy
-2.0427
eV/atom
Volume/atom
22.74
ų
c/a Ratio
1.5985
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.875
Element Family
Alkali-AlkEarth
Solute Fraction
0.125
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.4634
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
3.8528
J/mol·K
Ω Parameter
0.6420
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
5.905%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1459
smaller = more stable mixing
VEC
2.625
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-6.031
kJ/mol; negative = exothermic mixing
Entropy Norm
0.4218
SS Former
1
Phase Tendency
SS
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1028087
Reference Citation
The crystal structure and related material properties of YMg14Cu were obtained from the Materials Project database (MP-ID: mp-1028087, 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_YMg14Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40575455
_cell_length_b 6.40575402
_cell_length_c 10.23967846
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000269
_symmetry_Int_Tables_number 1
_chemical_formula_structural YMg14Cu
_chemical_formula_sum 'Y1 Mg14 Cu1'
_cell_volume 363.87941746
_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
Y Y0 1 0.16666700 0.33333300 0.12500000 1.0
Mg Mg1 1 0.17918657 0.83959279 0.12500000 1.0
Mg Mg2 1 0.16279521 0.83139710 0.62500000 1.0
Mg Mg3 1 0.66040721 0.32081343 0.12500000 1.0
Mg Mg4 1 0.66860290 0.33720479 0.62500000 1.0
Mg Mg5 1 0.66040721 0.83959279 0.12500000 1.0
Mg Mg6 1 0.66860290 0.83139710 0.62500000 1.0
Mg Mg7 1 0.32920555 0.17079445 0.38892565 1.0
Mg Mg8 1 0.32920555 0.17079445 0.86107435 1.0
Mg Mg9 1 0.32920555 0.65841210 0.38892565 1.0
Mg Mg10 1 0.32920555 0.65841210 0.86107435 1.0
Mg Mg11 1 0.84158790 0.17079445 0.38892565 1.0
Mg Mg12 1 0.84158790 0.17079445 0.86107435 1.0
Mg Mg13 1 0.83333300 0.66666700 0.36910454 1.0
Mg Mg14 1 0.83333300 0.66666700 0.88089546 1.0
Cu Cu15 1 0.16666700 0.33333300 0.62500000 1.0
