Basic Information
Formula
Mg14TiNi
MP-ID
mp-1028365
Elements
3
Sites
16
Density
2.1893
g/cm³
Volume
338.91
ų
Cell a
6.2633
Å
Cell b
6.2633
Å
Cell c
9.9757
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 |
|---|---|---|---|
| 8.86 | 9.9757 | 1.4 | (0,0,0,1) |
| 16.34 | 5.4242 | 12.8 | (1,0,-1,0) |
| 17.78 | 4.9879 | 2.7 | (0,0,0,2) |
| 18.62 | 4.7653 | 1.3 | (1,0,-1,1) |
| 24.24 | 3.6715 | 5.4 | (1,0,-1,2) |
| 28.50 | 3.1317 | 2.6 | (2,-1,-1,0) |
| 33.03 | 2.7121 | 25.6 | (2,0,-2,0) |
| 33.80 | 2.6522 | 2.0 | (1,1,-2,2) |
| 36.01 | 2.4939 | 25.3 | (0,0,0,4) |
| 37.76 | 2.3827 | 100.0 | (2,0,-2,2) |
| 39.78 | 2.2659 | 2.5 | (1,0,-1,4) |
| 46.55 | 1.9509 | 1.2 | (2,-1,-1,4) |
| 47.98 | 1.8962 | 1.3 | (3,-1,-2,2) |
| 47.98 | 1.8962 | 2.5 | (2,1,-3,2) |
| 49.66 | 1.8358 | 15.2 | (2,0,-2,4) |
| 58.99 | 1.5658 | 16.6 | (4,-2,-2,0) |
| 65.90 | 1.4175 | 17.3 | (2,0,-2,6) |
| 69.29 | 1.3560 | 1.7 | (4,0,-4,0) |
| 71.09 | 1.3261 | 6.0 | (4,-2,-2,4) |
| 71.09 | 1.3261 | 12.0 | (2,2,-4,4) |
| 72.19 | 1.3086 | 8.6 | (4,0,-4,2) |
| 72.19 | 1.3086 | 4.3 | (0,4,-4,2) |
| 76.38 | 1.2470 | 2.4 | (0,0,0,8) |
| 80.65 | 1.1913 | 3.2 | (4,0,-4,4) |
Energy Properties
Formation Energy/atom
0.09780
eV/atom
Energy/atom
-2.18359
eV/atom
Energy above Hull
0.1473
eV/atom
Uncorrected Energy
-2.1836
eV/atom
Volume/atom
21.18
ų
c/a Ratio
1.5927
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
2.1486
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
5.777%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1520
smaller = more stable mixing
VEC
2.625
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.859
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-1028365
Reference Citation
The crystal structure and related material properties of Mg14TiNi were obtained from the Materials Project database (MP-ID: mp-1028365, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Mg14TiNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26330270
_cell_length_b 6.26330222
_cell_length_c 9.97571722
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000256
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg14TiNi
_chemical_formula_sum 'Mg14 Ti1 Ni1'
_cell_volume 338.90776483
_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 0.16380292 0.83190096 0.12500000 1.0
Mg Mg1 1 0.17363174 0.83681537 0.62500000 1.0
Mg Mg2 1 0.66809904 0.33619708 0.12500000 1.0
Mg Mg3 1 0.66318463 0.32636826 0.62500000 1.0
Mg Mg4 1 0.66809904 0.83190096 0.12500000 1.0
Mg Mg5 1 0.66318463 0.83681537 0.62500000 1.0
Mg Mg6 1 0.32489034 0.17510966 0.36761715 1.0
Mg Mg7 1 0.32489034 0.17510966 0.88238285 1.0
Mg Mg8 1 0.32489034 0.64978168 0.36761715 1.0
Mg Mg9 1 0.32489034 0.64978168 0.88238285 1.0
Mg Mg10 1 0.85021832 0.17510966 0.36761715 1.0
Mg Mg11 1 0.85021832 0.17510966 0.88238285 1.0
Mg Mg12 1 0.83333300 0.66666700 0.37982948 1.0
Mg Mg13 1 0.83333300 0.66666700 0.87017052 1.0
Ti Ti14 1 0.16666700 0.33333300 0.62500000 1.0
Ni Ni15 1 0.16666700 0.33333300 0.12500000 1.0
