Mg14ZrTi
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1027919 · Space group: P-6m2 (#187)
Basic Information
Formula
Mg14ZrTi
MP-ID
mp-1027919
Elements
3
Sites
16
Density
2.2134
g/cm³
Volume
359.64
ų
Cell a
6.4084
Å
Cell b
6.4084
Å
Cell c
10.1118
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 |
|---|---|---|---|
| 8.74 | 10.1118 | 4.7 | (0,0,0,1) |
| 15.97 | 5.5499 | 18.9 | (1,0,-1,0) |
| 17.54 | 5.0559 | 4.7 | (0,0,0,2) |
| 18.23 | 4.8652 | 6.2 | (1,0,-1,1) |
| 23.81 | 3.7375 | 12.7 | (1,0,-1,2) |
| 27.84 | 3.2042 | 4.6 | (2,-1,-1,0) |
| 29.24 | 3.0545 | 2.1 | (2,-1,-1,1) |
| 31.04 | 2.8809 | 1.9 | (1,0,-1,3) |
| 32.26 | 2.7749 | 26.4 | (2,0,-2,0) |
| 33.10 | 2.7065 | 1.9 | (2,-1,-1,2) |
| 33.10 | 2.7065 | 3.8 | (1,1,-2,2) |
| 35.51 | 2.5280 | 24.6 | (0,0,0,4) |
| 36.95 | 2.4326 | 100.0 | (2,0,-2,2) |
| 39.16 | 2.3005 | 3.8 | (1,0,-1,4) |
| 43.13 | 2.0977 | 2.3 | (3,-1,-2,0) |
| 45.71 | 1.9847 | 2.2 | (2,-1,-1,4) |
| 46.89 | 1.9375 | 1.6 | (3,-1,-2,2) |
| 46.89 | 1.9375 | 3.1 | (2,1,-3,2) |
| 48.73 | 1.8688 | 15.8 | (2,0,-2,4) |
| 52.69 | 1.7373 | 1.4 | (3,0,-3,2) |
| 57.05 | 1.6143 | 1.9 | (3,-1,-2,4) |
| 57.12 | 1.6126 | 1.0 | (1,0,-1,6) |
| 57.53 | 1.6021 | 17.2 | (4,-2,-2,0) |
| 64.71 | 1.4405 | 17.8 | (2,0,-2,6) |
Energy Properties
Formation Energy/atom
0.11090
eV/atom
Energy/atom
-2.34346
eV/atom
Energy above Hull
0.1109
eV/atom
Uncorrected Energy
-2.3435
eV/atom
Volume/atom
22.48
ų
c/a Ratio
1.5779
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.2421
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.006230
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
2.3380
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
1.977%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.0556
smaller = more stable mixing
VEC
2.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
1.750
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
0.789
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-1027919
Reference Citation
The crystal structure and related material properties of Mg14ZrTi were obtained from the Materials Project database (MP-ID: mp-1027919, 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_Mg14ZrTi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40842164
_cell_length_b 6.40842111
_cell_length_c 10.11183052
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000272
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg14ZrTi
_chemical_formula_sum 'Mg14 Zr1 Ti1'
_cell_volume 359.63547332
_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 0.17117738 0.83558819 0.12500000 1.0
Mg Mg1 1 0.16842596 0.83421248 0.62500000 1.0
Mg Mg2 1 0.66441181 0.32882262 0.12500000 1.0
Mg Mg3 1 0.66578752 0.33157404 0.62500000 1.0
Mg Mg4 1 0.66441181 0.83558819 0.12500000 1.0
Mg Mg5 1 0.66578752 0.83421248 0.62500000 1.0
Mg Mg6 1 0.33051288 0.16948712 0.37666218 1.0
Mg Mg7 1 0.33051288 0.16948712 0.87333782 1.0
Mg Mg8 1 0.33051288 0.66102676 0.37666218 1.0
Mg Mg9 1 0.33051288 0.66102676 0.87333782 1.0
Mg Mg10 1 0.83897324 0.16948712 0.37666218 1.0
Mg Mg11 1 0.83897324 0.16948712 0.87333782 1.0
Mg Mg12 1 0.83333300 0.66666700 0.37389911 1.0
Mg Mg13 1 0.83333300 0.66666700 0.87610089 1.0
Zr Zr14 1 0.16666700 0.33333300 0.12500000 1.0
Ti Ti15 1 0.16666700 0.33333300 0.62500000 1.0
