Basic Information
Formula
Mg14ZnCu
MP-ID
mp-1027999
Elements
3
Sites
16
Density
2.2865
g/cm³
Volume
340.77
ų
Cell a
6.2705
Å
Cell b
6.3117
Å
Cell c
9.9642
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.22
°
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 |
|---|---|---|---|
| 8.87 | 9.9642 | 82.3 | (0,0,1) |
| 16.36 | 5.4185 | 19.6 | (1,0,0) |
| 17.80 | 4.9821 | 14.4 | (0,0,2) |
| 18.64 | 4.7602 | 27.4 | (1,0,1) |
| 24.27 | 3.6675 | 11.5 | (1,0,2) |
| 26.84 | 3.3214 | 1.2 | (0,0,3) |
| 28.28 | 3.1558 | 4.6 | (1,-2,0) |
| 29.69 | 3.0085 | 6.5 | (1,-2,1) |
| 31.60 | 2.8317 | 5.8 | (1,0,3) |
| 32.84 | 2.7270 | 52.9 | (2,-2,0) |
| 33.06 | 2.7093 | 26.3 | (2,0,0) |
| 33.62 | 2.6660 | 5.5 | (1,-2,2) |
| 34.09 | 2.6303 | 4.8 | (2,-2,1) |
| 34.09 | 2.6303 | 4.8 | (0,2,1) |
| 34.30 | 2.6144 | 4.6 | (2,0,1) |
| 36.06 | 2.4910 | 71.6 | (0,0,4) |
| 37.60 | 2.3921 | 100.0 | (2,-2,2) |
| 37.60 | 2.3921 | 100.0 | (0,2,2) |
| 37.80 | 2.3801 | 97.3 | (2,0,2) |
| 39.38 | 2.2878 | 6.3 | (1,-2,3) |
| 39.83 | 2.2633 | 4.0 | (1,0,4) |
| 42.91 | 2.1076 | 10.1 | (2,-2,3) |
| 43.09 | 2.0994 | 4.9 | (2,0,3) |
| 44.05 | 2.0557 | 2.1 | (3,-2,0) |
Energy Properties
Formation Energy/atom
0.03832
eV/atom
Energy/atom
-1.72327
eV/atom
Energy above Hull
0.0736
eV/atom
Uncorrected Energy
-1.7233
eV/atom
Volume/atom
21.30
ų
c/a Ratio
1.5890
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
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
1.0033
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
6.171%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1600
smaller = more stable mixing
VEC
3.188
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.594
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-1027999
Reference Citation
The crystal structure and related material properties of Mg14ZnCu were obtained from the Materials Project database (MP-ID: mp-1027999, 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_Mg14ZnCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27054370
_cell_length_b 6.31165869
_cell_length_c 9.96417406
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.21714195
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg14ZnCu
_chemical_formula_sum 'Mg14 Zn1 Cu1'
_cell_volume 340.77381160
_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
Mg Mg0 1 0.17001252 0.33500576 0.62500000 1.0
Mg Mg1 1 0.16892556 0.83446228 0.62500000 1.0
Mg Mg2 1 0.68071247 0.33985284 0.12500000 1.0
Mg Mg3 1 0.66519398 0.33329300 0.62500000 1.0
Mg Mg4 1 0.68071247 0.84085863 0.12500000 1.0
Mg Mg5 1 0.66519398 0.83189998 0.62500000 1.0
Mg Mg6 1 0.32492360 0.16043783 0.35612121 1.0
Mg Mg7 1 0.32492360 0.16043783 0.89387879 1.0
Mg Mg8 1 0.32492360 0.66448677 0.35612121 1.0
Mg Mg9 1 0.32492360 0.66448677 0.89387879 1.0
Mg Mg10 1 0.83670934 0.16835517 0.37220572 1.0
Mg Mg11 1 0.83670934 0.16835517 0.87779428 1.0
Mg Mg12 1 0.83943775 0.66971937 0.36829270 1.0
Mg Mg13 1 0.83943775 0.66971937 0.88170730 1.0
Zn Zn14 1 0.15956573 0.32978236 0.12500000 1.0
Cu Cu15 1 0.15769470 0.82884685 0.12500000 1.0
