Mg14SbW
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1026454 · Space group: P-6m2 (#187)
Basic Information
Formula
Mg14SbW
MP-ID
mp-1026454
Elements
3
Sites
16
Density
3.0991
g/cm³
Volume
346.07
ų
Cell a
6.2871
Å
Cell b
6.2871
Å
Cell c
10.1096
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 |
|---|---|---|---|
| 8.75 | 10.1096 | 6.7 | (0,0,0,1) |
| 16.28 | 5.4448 | 49.4 | (1,0,-1,0) |
| 16.28 | 5.4448 | 24.7 | (0,1,-1,0) |
| 17.55 | 5.0548 | 20.1 | (0,0,0,2) |
| 18.51 | 4.7938 | 6.1 | (1,0,-1,1) |
| 24.02 | 3.7045 | 36.6 | (1,0,-1,2) |
| 24.02 | 3.7045 | 18.3 | (0,1,-1,2) |
| 28.39 | 3.1436 | 19.1 | (2,-1,-1,0) |
| 29.76 | 3.0018 | 1.7 | (2,-1,-1,1) |
| 31.21 | 2.8654 | 1.4 | (1,0,-1,3) |
| 32.90 | 2.7224 | 32.7 | (2,0,-2,0) |
| 33.57 | 2.6695 | 24.5 | (2,-1,-1,2) |
| 34.11 | 2.6288 | 1.2 | (2,0,-2,1) |
| 35.52 | 2.5274 | 24.4 | (0,0,0,4) |
| 37.52 | 2.3969 | 100.0 | (2,0,-2,2) |
| 39.30 | 2.2925 | 16.7 | (1,0,-1,4) |
| 42.70 | 2.1177 | 1.3 | (2,0,-2,3) |
| 44.00 | 2.0579 | 3.6 | (3,-1,-2,0) |
| 44.00 | 2.0579 | 7.1 | (2,1,-3,0) |
| 44.95 | 2.0166 | 1.4 | (3,-1,-2,1) |
| 46.08 | 1.9697 | 10.5 | (2,-1,-1,4) |
| 47.72 | 1.9060 | 20.3 | (3,-1,-2,2) |
| 49.19 | 1.8522 | 14.0 | (2,0,-2,4) |
| 49.19 | 1.8522 | 7.0 | (0,2,-2,4) |
Energy Properties
Formation Energy/atom
0.12618
eV/atom
Energy/atom
-2.36842
eV/atom
Energy above Hull
0.1931
eV/atom
Uncorrected Energy
-2.3684
eV/atom
Volume/atom
21.63
ų
c/a Ratio
1.6080
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
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
0.6083
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
3.833%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3010
smaller = more stable mixing
VEC
2.438
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-6.935
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
0.734
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-1026454
Reference Citation
The crystal structure and related material properties of Mg14SbW were obtained from the Materials Project database (MP-ID: mp-1026454, 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_Mg14SbW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28710833
_cell_length_b 6.28710783
_cell_length_c 10.10957068
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000256
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg14SbW
_chemical_formula_sum 'Mg14 Sb1 W1'
_cell_volume 346.07098272
_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 0.16618988 0.83309444 0.12500000 1.0
Mg Mg1 1 0.16625443 0.83312671 0.62500000 1.0
Mg Mg2 1 0.66690556 0.33381012 0.12500000 1.0
Mg Mg3 1 0.66687329 0.33374557 0.62500000 1.0
Mg Mg4 1 0.66690556 0.83309444 0.12500000 1.0
Mg Mg5 1 0.66687329 0.83312671 0.62500000 1.0
Mg Mg6 1 0.32827546 0.17172454 0.36460859 1.0
Mg Mg7 1 0.32827546 0.17172454 0.88539141 1.0
Mg Mg8 1 0.32827546 0.65655193 0.36460859 1.0
Mg Mg9 1 0.32827546 0.65655193 0.88539141 1.0
Mg Mg10 1 0.84344807 0.17172454 0.36460859 1.0
Mg Mg11 1 0.84344807 0.17172454 0.88539141 1.0
Mg Mg12 1 0.83333300 0.66666700 0.37376308 1.0
Mg Mg13 1 0.83333300 0.66666700 0.87623692 1.0
Sb Sb14 1 0.16666700 0.33333300 0.62500000 1.0
W W15 1 0.16666700 0.33333300 0.12500000 1.0
