Mg14TiSb
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1026390 · Space group: P-6m2 (#187)
Basic Information
Formula
Mg14TiSb
MP-ID
mp-1026390
Elements
3
Sites
16
Density
2.3598
g/cm³
Volume
358.81
ų
Cell a
6.3419
Å
Cell b
6.3419
Å
Cell c
10.3014
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 |
|---|---|---|---|
| 8.58 | 10.3014 | 15.7 | (0,0,0,1) |
| 16.14 | 5.4922 | 40.0 | (1,0,-1,0) |
| 17.22 | 5.1507 | 11.1 | (0,0,0,2) |
| 18.31 | 4.8465 | 21.3 | (1,0,-1,1) |
| 23.68 | 3.7570 | 30.2 | (1,0,-1,2) |
| 25.95 | 3.4338 | 2.2 | (0,0,0,3) |
| 28.14 | 3.1710 | 10.1 | (2,-1,-1,0) |
| 29.47 | 3.0306 | 7.1 | (2,-1,-1,1) |
| 30.71 | 2.9116 | 6.4 | (1,0,-1,3) |
| 32.61 | 2.7461 | 40.5 | (2,0,-2,0) |
| 33.18 | 2.7003 | 13.1 | (2,-1,-1,2) |
| 33.78 | 2.6535 | 3.5 | (2,0,-2,1) |
| 33.78 | 2.6535 | 1.7 | (0,2,-2,1) |
| 34.84 | 2.5754 | 39.1 | (0,0,0,4) |
| 37.10 | 2.4232 | 100.0 | (2,0,-2,2) |
| 37.10 | 2.4232 | 50.0 | (0,2,-2,2) |
| 38.61 | 2.3317 | 8.8 | (1,0,-1,4) |
| 38.65 | 2.3296 | 3.3 | (2,-1,-1,3) |
| 42.13 | 2.1446 | 2.4 | (2,0,-2,3) |
| 43.60 | 2.0759 | 1.9 | (3,-1,-2,0) |
| 43.60 | 2.0759 | 3.7 | (2,1,-3,0) |
| 44.52 | 2.0350 | 3.1 | (3,-1,-2,1) |
| 44.52 | 2.0350 | 1.5 | (1,2,-3,1) |
| 45.37 | 1.9991 | 5.3 | (2,-1,-1,4) |
Energy Properties
Formation Energy/atom
0.02613
eV/atom
Energy/atom
-2.15206
eV/atom
Energy above Hull
0.1095
eV/atom
Uncorrected Energy
-2.1401
eV/atom
Volume/atom
22.43
ų
c/a Ratio
1.6243
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.8987
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.005290
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
1.1686
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
2.934%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1840
smaller = more stable mixing
VEC
2.313
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.249
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-1026390
Reference Citation
The crystal structure and related material properties of Mg14TiSb were obtained from the Materials Project database (MP-ID: mp-1026390, 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_Mg14TiSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.34189731
_cell_length_b 6.34189680
_cell_length_c 10.30142608
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000270
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg14TiSb
_chemical_formula_sum 'Mg14 Ti1 Sb1'
_cell_volume 358.81149409
_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 0.16873242 0.83436571 0.12500000 1.0
Mg Mg1 1 0.16481343 0.83240622 0.62500000 1.0
Mg Mg2 1 0.66563429 0.33126758 0.12500000 1.0
Mg Mg3 1 0.66759378 0.33518657 0.62500000 1.0
Mg Mg4 1 0.66563429 0.83436571 0.12500000 1.0
Mg Mg5 1 0.66759378 0.83240622 0.62500000 1.0
Mg Mg6 1 0.33149284 0.16850716 0.37138098 1.0
Mg Mg7 1 0.33149284 0.16850716 0.87861902 1.0
Mg Mg8 1 0.33149284 0.66298669 0.37138098 1.0
Mg Mg9 1 0.33149284 0.66298669 0.87861902 1.0
Mg Mg10 1 0.83701331 0.16850716 0.37138098 1.0
Mg Mg11 1 0.83701331 0.16850716 0.87861902 1.0
Mg Mg12 1 0.83333300 0.66666700 0.37336641 1.0
Mg Mg13 1 0.83333300 0.66666700 0.87663359 1.0
Ti Ti14 1 0.16666700 0.33333300 0.12500000 1.0
Sb Sb15 1 0.16666700 0.33333300 0.62500000 1.0
