Mg14ZnMo
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1028005 · Space group: P-6m2 (#187)
Basic Information
Formula
Mg14ZnMo
MP-ID
mp-1028005
Elements
3
Sites
16
Density
2.4768
g/cm³
Volume
336.30
ų
Cell a
6.2708
Å
Cell b
6.2708
Å
Cell c
9.8752
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 |
|---|---|---|---|
| 8.95 | 9.8752 | 2.5 | (0,0,0,1) |
| 16.32 | 5.4307 | 30.1 | (1,0,-1,0) |
| 17.96 | 4.9376 | 7.1 | (0,0,0,2) |
| 18.65 | 4.7586 | 2.2 | (1,0,-1,1) |
| 24.36 | 3.6533 | 18.0 | (1,0,-1,2) |
| 28.47 | 3.1354 | 7.1 | (2,-1,-1,0) |
| 32.99 | 2.7154 | 27.7 | (2,0,-2,0) |
| 33.87 | 2.6469 | 8.7 | (2,-1,-1,2) |
| 36.39 | 2.4688 | 24.4 | (0,0,0,4) |
| 37.81 | 2.3793 | 100.0 | (2,0,-2,2) |
| 40.12 | 2.2475 | 6.3 | (1,0,-1,4) |
| 44.12 | 2.0526 | 3.1 | (3,-1,-2,0) |
| 46.84 | 1.9397 | 3.5 | (2,-1,-1,4) |
| 48.00 | 1.8954 | 8.4 | (3,-1,-2,2) |
| 49.93 | 1.8267 | 16.5 | (2,0,-2,4) |
| 53.95 | 1.6996 | 2.4 | (3,0,-3,2) |
| 58.48 | 1.5783 | 1.7 | (2,1,-3,4) |
| 58.61 | 1.5751 | 1.5 | (1,0,-1,6) |
| 58.91 | 1.5677 | 5.6 | (4,-2,-2,0) |
| 58.91 | 1.5677 | 11.2 | (2,2,-4,0) |
| 61.57 | 1.5062 | 1.1 | (4,-1,-3,0) |
| 62.12 | 1.4942 | 1.0 | (2,2,-4,2) |
| 63.75 | 1.4598 | 1.4 | (3,0,-3,4) |
| 63.88 | 1.4573 | 1.3 | (2,-1,-1,6) |
Energy Properties
Formation Energy/atom
0.11535
eV/atom
Energy/atom
-2.06790
eV/atom
Energy above Hull
0.1286
eV/atom
Uncorrected Energy
-2.0679
eV/atom
Volume/atom
21.02
ų
c/a Ratio
1.5748
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 · 0.875
Element Family
Alkali-AlkEarth
Solute Fraction
0.125
Interstitial Fraction
0.000
High-Entropy Alloy Features
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
1.7974
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
4.980%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2164
smaller = more stable mixing
VEC
2.875
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.212
kJ/mol; negative = exothermic mixing
Entropy Norm
0.4218
SS Former
1
Phase Tendency
SS
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.777
Family
Mg-based Alloy
Matrix Element
Mg · 0.875
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1028005
Reference Citation
The crystal structure and related material properties of Mg14ZnMo were obtained from the Materials Project database (MP-ID: mp-1028005, 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_Mg14ZnMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27082649
_cell_length_b 6.27082600
_cell_length_c 9.87522592
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000261
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg14ZnMo
_chemical_formula_sum 'Mg14 Zn1 Mo1'
_cell_volume 336.30025388
_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 0.16665538 0.83332719 0.12500000 1.0
Mg Mg1 1 0.16846874 0.83423387 0.62500000 1.0
Mg Mg2 1 0.66667281 0.33334462 0.12500000 1.0
Mg Mg3 1 0.66576613 0.33153126 0.62500000 1.0
Mg Mg4 1 0.66667281 0.83332719 0.12500000 1.0
Mg Mg5 1 0.66576613 0.83423387 0.62500000 1.0
Mg Mg6 1 0.32624880 0.17375120 0.37872647 1.0
Mg Mg7 1 0.32624880 0.17375120 0.87127353 1.0
Mg Mg8 1 0.32624880 0.65249860 0.37872647 1.0
Mg Mg9 1 0.32624880 0.65249860 0.87127353 1.0
Mg Mg10 1 0.84750140 0.17375120 0.37872647 1.0
Mg Mg11 1 0.84750140 0.17375120 0.87127353 1.0
Mg Mg12 1 0.83333300 0.66666700 0.37595067 1.0
Mg Mg13 1 0.83333300 0.66666700 0.87404933 1.0
Zn Zn14 1 0.16666700 0.33333300 0.12500000 1.0
Mo Mo15 1 0.16666700 0.33333300 0.62500000 1.0
