Mg6SiW
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1017367 · Space group: Amm2 (#38)
Basic Information
Formula
Mg6SiW
MP-ID
mp-1017367
Elements
3
Sites
16
Density
3.8875
g/cm³
Volume
305.63
ų
Cell a
4.7908
Å
Cell b
6.0742
Å
Cell c
10.5026
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
No
Packing Fraction
-
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 |
|---|---|---|---|
| 16.86 | 5.2581 | 100.0 | (0,1,1) |
| 16.88 | 5.2513 | 51.5 | (0,0,2) |
| 18.52 | 4.7908 | 34.1 | (1,0,0) |
| 25.15 | 3.5413 | 63.3 | (1,1,1) |
| 25.16 | 3.5392 | 30.5 | (1,0,2) |
| 29.41 | 3.0371 | 12.5 | (0,2,0) |
| 29.45 | 3.0331 | 25.7 | (0,1,3) |
| 34.10 | 2.6291 | 42.8 | (0,2,2) |
| 34.15 | 2.6256 | 10.7 | (0,0,4) |
| 34.98 | 2.5651 | 14.6 | (1,2,0) |
| 35.01 | 2.5627 | 28.8 | (1,1,3) |
| 37.55 | 2.3954 | 34.6 | (2,0,0) |
| 39.08 | 2.3048 | 85.5 | (1,2,2) |
| 39.12 | 2.3025 | 55.4 | (1,0,4) |
| 41.42 | 2.1799 | 21.2 | (2,1,1) |
| 41.43 | 2.1794 | 11.0 | (2,0,2) |
| 45.63 | 1.9881 | 7.2 | (0,3,1) |
| 45.68 | 1.9863 | 6.8 | (0,2,4) |
| 45.70 | 1.9852 | 5.6 | (0,1,5) |
| 48.40 | 1.8808 | 6.5 | (2,2,0) |
| 48.42 | 1.8799 | 13.5 | (2,1,3) |
| 49.65 | 1.8363 | 11.7 | (1,3,1) |
| 49.69 | 1.8348 | 13.1 | (1,2,4) |
| 49.71 | 1.8340 | 15.7 | (1,1,5) |
Energy Properties
Formation Energy/atom
0.26407
eV/atom
Energy/atom
-3.25671
eV/atom
Energy above Hull
0.3290
eV/atom
Uncorrected Energy
-3.2567
eV/atom
Volume/atom
19.10
ų
c/a Ratio
2.1922
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0099
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000030
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.750
Element Family
Alkali-AlkEarth
Solute Fraction
0.250
Interstitial Fraction
0.125
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.7356
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.1160
J/mol·K
Ω Parameter
0.7224
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
9.808%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3732
smaller = more stable mixing
VEC
2.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-11.557
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6696
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.629
Family
Mg-based Alloy
Matrix Element
Mg · 0.750
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1017367
Reference Citation
The crystal structure and related material properties of Mg6SiW were obtained from the Materials Project database (MP-ID: mp-1017367, 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_Mg6SiW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79081800
_cell_length_b 6.07415800
_cell_length_c 10.50255200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6SiW
_chemical_formula_sum 'Mg12 Si2 W2'
_cell_volume 305.62621123
_cell_formula_units_Z 2
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 0.00000000 0.25810400 0.91546200 1.0
Mg Mg1 1 0.00000000 0.74189600 0.91546200 1.0
Mg Mg2 1 0.00000000 0.50000000 0.16804900 1.0
Mg Mg3 1 0.50000000 0.24728000 0.07890400 1.0
Mg Mg4 1 0.50000000 0.75272000 0.07890400 1.0
Mg Mg5 1 0.50000000 0.50000000 0.33025400 1.0
Mg Mg6 1 0.00000000 0.75810400 0.41546200 1.0
Mg Mg7 1 0.00000000 0.24189600 0.41546200 1.0
Mg Mg8 1 0.00000000 0.00000000 0.66804900 1.0
Mg Mg9 1 0.50000000 0.74728000 0.57890400 1.0
Mg Mg10 1 0.50000000 0.25272000 0.57890400 1.0
Mg Mg11 1 0.50000000 0.00000000 0.83025400 1.0
Si Si12 1 0.00000000 0.50000000 0.69587700 1.0
Si Si13 1 0.00000000 0.00000000 0.19587700 1.0
W W14 1 0.50000000 0.50000000 0.81708800 1.0
W W15 1 0.50000000 0.00000000 0.31708800 1.0
