Mg6SiSb
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1017352 · Space group: Amm2 (#38)
Basic Information
Formula
Mg6SiSb
MP-ID
mp-1017352
Elements
3
Sites
16
Density
2.7952
g/cm³
Volume
351.31
ų
Cell a
5.1532
Å
Cell b
6.3114
Å
Cell c
10.8016
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 |
|---|---|---|---|
| 16.27 | 5.4494 | 43.1 | (0,1,1) |
| 16.41 | 5.4008 | 27.2 | (0,0,2) |
| 17.21 | 5.1532 | 23.8 | (1,0,0) |
| 23.76 | 3.7442 | 39.4 | (1,1,1) |
| 23.87 | 3.7283 | 21.4 | (1,0,2) |
| 28.28 | 3.1557 | 7.1 | (0,2,0) |
| 28.54 | 3.1274 | 12.1 | (0,1,3) |
| 32.87 | 2.7247 | 30.5 | (0,2,2) |
| 33.18 | 2.7004 | 14.5 | (0,0,4) |
| 33.29 | 2.6912 | 9.2 | (1,2,0) |
| 33.52 | 2.6736 | 16.0 | (1,1,3) |
| 34.82 | 2.5766 | 39.4 | (2,0,0) |
| 37.33 | 2.4087 | 100.0 | (1,2,2) |
| 37.60 | 2.3919 | 49.5 | (1,0,4) |
| 38.65 | 2.3293 | 10.5 | (2,1,1) |
| 38.72 | 2.3255 | 6.2 | (2,0,2) |
| 43.84 | 2.0650 | 4.1 | (0,3,1) |
| 44.14 | 2.0517 | 4.0 | (0,2,4) |
| 44.32 | 2.0439 | 4.0 | (0,1,5) |
| 45.44 | 1.9958 | 3.8 | (2,2,0) |
| 45.62 | 1.9886 | 6.8 | (2,1,3) |
| 47.43 | 1.9168 | 5.6 | (1,3,1) |
| 47.71 | 1.9062 | 6.9 | (1,2,4) |
| 47.88 | 1.8999 | 5.4 | (1,1,5) |
Energy Properties
Formation Energy/atom
0.02242
eV/atom
Energy/atom
-2.39472
eV/atom
Energy above Hull
0.1969
eV/atom
Uncorrected Energy
-2.3707
eV/atom
Volume/atom
21.96
ų
c/a Ratio
2.0961
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0063
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
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
0.697
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-1017352
Reference Citation
The crystal structure and related material properties of Mg6SiSb were obtained from the Materials Project database (MP-ID: mp-1017352, 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 5.15315400
_cell_length_b 6.31141600
_cell_length_c 10.80162000
_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 351.30863334
_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 0.24980400 0.58363400 1.0
Mg Mg1 1 0.00000000 0.75019600 0.58363400 1.0
Mg Mg2 1 0.50000000 0.25510700 0.41580500 1.0
Mg Mg3 1 0.50000000 0.74489300 0.41580500 1.0
Mg Mg4 1 0.50000000 0.00000000 0.66945400 1.0
Mg Mg5 1 0.50000000 0.00000000 0.16631700 1.0
Mg Mg6 1 0.00000000 0.74980400 0.08363400 1.0
Mg Mg7 1 0.00000000 0.25019600 0.08363400 1.0
Mg Mg8 1 0.50000000 0.75510700 0.91580500 1.0
Mg Mg9 1 0.50000000 0.24489300 0.91580500 1.0
Mg Mg10 1 0.50000000 0.50000000 0.16945400 1.0
Mg Mg11 1 0.50000000 0.50000000 0.66631700 1.0
Si Si12 1 0.00000000 0.00000000 0.83254700 1.0
Si Si13 1 0.00000000 0.50000000 0.33254700 1.0
Sb Sb14 1 0.00000000 0.00000000 0.33280700 1.0
Sb Sb15 1 0.00000000 0.50000000 0.83280700 1.0
