Mg14TiGa
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1026387 · Space group: P-6m2 (#187)
Basic Information
Formula
Mg14TiGa
MP-ID
mp-1026387
Elements
3
Sites
16
Density
2.1753
g/cm³
Volume
349.51
ų
Cell a
6.2928
Å
Cell b
6.2928
Å
Cell c
10.1916
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 |
|---|---|---|---|
| 8.68 | 10.1916 | 2.1 | (0,0,0,1) |
| 16.26 | 5.4498 | 12.5 | (1,0,-1,0) |
| 16.26 | 5.4498 | 6.3 | (0,1,-1,0) |
| 17.40 | 5.0958 | 4.8 | (0,0,0,2) |
| 18.46 | 4.8058 | 3.0 | (1,0,-1,1) |
| 23.91 | 3.7221 | 12.0 | (1,0,-1,2) |
| 28.37 | 3.1464 | 4.4 | (2,-1,-1,0) |
| 32.87 | 2.7249 | 38.0 | (2,0,-2,0) |
| 33.47 | 2.6772 | 1.9 | (2,-1,-1,2) |
| 33.47 | 2.6772 | 3.7 | (1,1,-2,2) |
| 35.22 | 2.5479 | 39.4 | (0,0,0,4) |
| 37.43 | 2.4029 | 100.0 | (2,0,-2,2) |
| 37.43 | 2.4029 | 50.0 | (0,2,-2,2) |
| 39.02 | 2.3081 | 4.1 | (1,0,-1,4) |
| 43.96 | 2.0598 | 1.3 | (3,-1,-2,0) |
| 45.83 | 1.9801 | 2.3 | (2,-1,-1,4) |
| 47.62 | 1.9097 | 5.0 | (3,-1,-2,2) |
| 48.94 | 1.8611 | 15.8 | (2,0,-2,4) |
| 48.94 | 1.8611 | 7.9 | (0,2,-2,4) |
| 53.56 | 1.7111 | 1.4 | (3,0,-3,2) |
| 56.77 | 1.6217 | 1.0 | (1,0,-1,6) |
| 57.54 | 1.6018 | 1.1 | (2,1,-3,4) |
| 58.69 | 1.5732 | 8.4 | (4,-2,-2,0) |
| 58.69 | 1.5732 | 16.7 | (2,2,-4,0) |
Energy Properties
Formation Energy/atom
0.04944
eV/atom
Energy/atom
-2.05995
eV/atom
Energy above Hull
0.1084
eV/atom
Uncorrected Energy
-2.0600
eV/atom
Volume/atom
21.84
ų
c/a Ratio
1.6196
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.6485
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.004720
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
13.2545
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
4.208%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1298
smaller = more stable mixing
VEC
2.188
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.276
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
0.790
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-1026387
Reference Citation
The crystal structure and related material properties of Mg14TiGa were obtained from the Materials Project database (MP-ID: mp-1026387, 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_Mg14TiGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29283264
_cell_length_b 6.29283214
_cell_length_c 10.19157708
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000263
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg14TiGa
_chemical_formula_sum 'Mg14 Ti1 Ga1'
_cell_volume 349.51381176
_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 0.16912311 0.83456105 0.12500000 1.0
Mg Mg1 1 0.16591032 0.83295466 0.62500000 1.0
Mg Mg2 1 0.66543895 0.33087689 0.12500000 1.0
Mg Mg3 1 0.66704534 0.33408968 0.62500000 1.0
Mg Mg4 1 0.66543895 0.83456105 0.12500000 1.0
Mg Mg5 1 0.66704534 0.83295466 0.62500000 1.0
Mg Mg6 1 0.32963650 0.17036350 0.37500835 1.0
Mg Mg7 1 0.32963650 0.17036350 0.87499165 1.0
Mg Mg8 1 0.32963650 0.65927400 0.37500835 1.0
Mg Mg9 1 0.32963650 0.65927400 0.87499165 1.0
Mg Mg10 1 0.84072600 0.17036350 0.37500835 1.0
Mg Mg11 1 0.84072600 0.17036350 0.87499165 1.0
Mg Mg12 1 0.83333300 0.66666700 0.37345698 1.0
Mg Mg13 1 0.83333300 0.66666700 0.87654302 1.0
Ti Ti14 1 0.16666700 0.33333300 0.12500000 1.0
Ga Ga15 1 0.16666700 0.33333300 0.62500000 1.0
