Mg6SiSb
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1017349 · Space group: Amm2 (#38)
Basic Information
Formula
Mg6SiSb
MP-ID
mp-1017349
Elements
3
Sites
16
Density
2.7693
g/cm³
Volume
354.58
ų
Cell a
5.1472
Å
Cell b
5.9719
Å
Cell c
11.5356
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 |
|---|---|---|---|
| 15.36 | 5.7678 | 21.3 | (0,0,2) |
| 16.72 | 5.3034 | 37.0 | (0,1,1) |
| 17.23 | 5.1472 | 18.9 | (1,0,0) |
| 23.16 | 3.8403 | 24.5 | (1,0,2) |
| 24.09 | 3.6936 | 45.1 | (1,1,1) |
| 27.59 | 3.2330 | 21.5 | (0,1,3) |
| 29.92 | 2.9860 | 5.9 | (0,2,0) |
| 31.01 | 2.8839 | 28.6 | (0,0,4) |
| 32.71 | 2.7377 | 13.3 | (1,1,3) |
| 33.80 | 2.6517 | 16.0 | (0,2,2) |
| 34.73 | 2.5828 | 7.0 | (1,2,0) |
| 34.86 | 2.5736 | 37.4 | (2,0,0) |
| 35.69 | 2.5159 | 30.2 | (1,0,4) |
| 38.18 | 2.3573 | 100.0 | (1,2,2) |
| 38.30 | 2.3502 | 4.7 | (2,0,2) |
| 38.90 | 2.3154 | 9.1 | (2,1,1) |
| 41.98 | 2.1521 | 4.5 | (0,1,5) |
| 43.63 | 2.0744 | 5.4 | (0,2,4) |
| 45.02 | 2.0135 | 11.2 | (2,1,3) |
| 45.69 | 1.9855 | 11.9 | (1,1,5) |
| 46.28 | 1.9616 | 3.0 | (0,3,1) |
| 46.59 | 1.9494 | 3.4 | (2,2,0) |
| 47.24 | 1.9240 | 3.6 | (1,2,4) |
| 47.34 | 1.9202 | 17.0 | (2,0,4) |
Energy Properties
Formation Energy/atom
-0.00596
eV/atom
Energy/atom
-2.42310
eV/atom
Energy above Hull
0.1686
eV/atom
Uncorrected Energy
-2.3991
eV/atom
Volume/atom
22.16
ų
c/a Ratio
2.2412
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0053
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
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
0.3388
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
9.412%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2904
smaller = more stable mixing
VEC
2.625
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-18.343
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6696
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.716
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-1017349
Reference Citation
The crystal structure and related material properties of Mg6SiSb were obtained from the Materials Project database (MP-ID: mp-1017349, 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_Mg6SiSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14715500
_cell_length_b 5.97189500
_cell_length_c 11.53561500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6SiSb
_chemical_formula_sum 'Mg12 Si2 Sb2'
_cell_volume 354.58483936
_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 0.24758100 0.08457400 1.0
Mg Mg1 1 0.00000000 0.75241900 0.08457400 1.0
Mg Mg2 1 0.00000000 0.00000000 0.32816800 1.0
Mg Mg3 1 0.50000000 0.74223900 0.40472000 1.0
Mg Mg4 1 0.50000000 0.25776100 0.40472000 1.0
Mg Mg5 1 0.50000000 0.00000000 0.17178500 1.0
Mg Mg6 1 0.00000000 0.74758100 0.58457400 1.0
Mg Mg7 1 0.00000000 0.25241900 0.58457400 1.0
Mg Mg8 1 0.00000000 0.50000000 0.82816800 1.0
Mg Mg9 1 0.50000000 0.24223900 0.90472000 1.0
Mg Mg10 1 0.50000000 0.75776100 0.90472000 1.0
Mg Mg11 1 0.50000000 0.50000000 0.67178500 1.0
Si Si12 1 0.00000000 0.50000000 0.37803900 1.0
Si Si13 1 0.00000000 0.00000000 0.87803900 1.0
Sb Sb14 1 0.50000000 0.50000000 0.14342100 1.0
Sb Sb15 1 0.50000000 0.00000000 0.64342100 1.0
