Mg14SiMo
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1026684 · Space group: P-6m2 (#187)
Basic Information
Formula
Mg14SiMo
MP-ID
mp-1026684
Elements
3
Sites
16
Density
2.3146
g/cm³
Volume
333.09
ų
Cell a
6.1990
Å
Cell b
6.1990
Å
Cell c
10.0090
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 |
|---|---|---|---|
| 8.83 | 10.0090 | 22.3 | (0,0,0,1) |
| 16.51 | 5.3685 | 24.2 | (1,0,-1,0) |
| 17.72 | 5.0045 | 5.7 | (0,0,0,2) |
| 18.76 | 4.7309 | 23.8 | (1,0,-1,1) |
| 24.31 | 3.6606 | 13.0 | (1,0,-1,2) |
| 26.72 | 3.3363 | 1.2 | (0,0,0,3) |
| 28.80 | 3.0995 | 5.2 | (2,-1,-1,0) |
| 30.19 | 2.9608 | 7.5 | (2,-1,-1,1) |
| 31.57 | 2.8337 | 6.6 | (1,0,-1,3) |
| 33.38 | 2.6842 | 38.5 | (2,0,-2,0) |
| 34.02 | 2.6350 | 6.4 | (2,-1,-1,2) |
| 34.60 | 2.5926 | 5.0 | (2,0,-2,1) |
| 35.89 | 2.5022 | 39.1 | (0,0,0,4) |
| 38.04 | 2.3655 | 100.0 | (2,0,-2,2) |
| 38.04 | 2.3655 | 50.0 | (0,2,-2,2) |
| 39.69 | 2.2708 | 3.6 | (2,-1,-1,3) |
| 39.74 | 2.2680 | 5.0 | (1,0,-1,4) |
| 43.26 | 2.0914 | 3.3 | (2,0,-2,3) |
| 44.66 | 2.0291 | 1.9 | (3,-1,-2,0) |
| 45.62 | 1.9886 | 4.7 | (3,-1,-2,1) |
| 46.65 | 1.9470 | 2.6 | (2,-1,-1,4) |
| 48.41 | 1.8804 | 2.2 | (3,-1,-2,2) |
| 48.41 | 1.8804 | 4.4 | (2,1,-3,2) |
| 48.54 | 1.8756 | 2.0 | (1,0,-1,5) |
Energy Properties
Formation Energy/atom
0.12948
eV/atom
Energy/atom
-2.31412
eV/atom
Energy above Hull
0.1848
eV/atom
Uncorrected Energy
-2.3141
eV/atom
Volume/atom
20.82
ų
c/a Ratio
1.6146
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.8945
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.002690
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
0.063
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
0.7107
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
7.228%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2425
smaller = more stable mixing
VEC
2.375
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-5.931
kJ/mol; negative = exothermic mixing
Entropy Norm
0.4218
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.739
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-1026684
Reference Citation
The crystal structure and related material properties of Mg14SiMo were obtained from the Materials Project database (MP-ID: mp-1026684, 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_Mg14SiMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19897535
_cell_length_b 6.19897488
_cell_length_c 10.00896731
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000254
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg14SiMo
_chemical_formula_sum 'Mg14 Si1 Mo1'
_cell_volume 333.08852976
_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 0.16550434 0.83275167 0.12500000 1.0
Mg Mg1 1 0.16777366 0.83388633 0.62500000 1.0
Mg Mg2 1 0.66724833 0.33449566 0.12500000 1.0
Mg Mg3 1 0.66611367 0.33222634 0.62500000 1.0
Mg Mg4 1 0.66724833 0.83275167 0.12500000 1.0
Mg Mg5 1 0.66611367 0.83388633 0.62500000 1.0
Mg Mg6 1 0.32702096 0.17297904 0.37786703 1.0
Mg Mg7 1 0.32702096 0.17297904 0.87213297 1.0
Mg Mg8 1 0.32702096 0.65404293 0.37786703 1.0
Mg Mg9 1 0.32702096 0.65404293 0.87213297 1.0
Mg Mg10 1 0.84595707 0.17297904 0.37786703 1.0
Mg Mg11 1 0.84595707 0.17297904 0.87213297 1.0
Mg Mg12 1 0.83333300 0.66666700 0.37747030 1.0
Mg Mg13 1 0.83333300 0.66666700 0.87252970 1.0
Si Si14 1 0.16666700 0.33333300 0.12500000 1.0
Mo Mo15 1 0.16666700 0.33333300 0.62500000 1.0
