Mg6SiC
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1017366 · Space group: Amm2 (#38)
Basic Information
Formula
Mg6SiC
MP-ID
mp-1017366
Elements
3
Sites
16
Density
2.0299
g/cm³
Volume
304.19
ų
Cell a
4.5427
Å
Cell b
6.1457
Å
Cell c
10.8957
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 | 5.4478 | 5.5 | (0,0,2) |
| 16.56 | 5.3529 | 1.6 | (0,1,1) |
| 19.54 | 4.5427 | 1.6 | (1,0,0) |
| 25.53 | 3.4889 | 3.9 | (1,0,2) |
| 25.72 | 3.4636 | 5.6 | (1,1,1) |
| 28.55 | 3.1267 | 6.9 | (0,1,3) |
| 32.88 | 2.7239 | 25.9 | (0,0,4) |
| 33.48 | 2.6764 | 6.8 | (0,2,2) |
| 34.83 | 2.5756 | 8.7 | (1,1,3) |
| 35.26 | 2.5452 | 1.1 | (1,2,0) |
| 38.54 | 2.3361 | 18.3 | (1,0,4) |
| 39.06 | 2.3060 | 100.0 | (1,2,2) |
| 39.68 | 2.2714 | 29.4 | (2,0,0) |
| 44.09 | 2.0539 | 1.5 | (0,1,5) |
| 44.45 | 2.0384 | 1.7 | (0,2,4) |
| 45.03 | 2.0133 | 2.8 | (0,3,1) |
| 48.65 | 1.8715 | 3.0 | (1,1,5) |
| 48.98 | 1.8597 | 1.5 | (1,2,4) |
| 49.52 | 1.8406 | 1.5 | (1,3,1) |
| 49.61 | 1.8377 | 2.4 | (2,1,3) |
| 51.20 | 1.7843 | 1.3 | (0,3,3) |
| 52.45 | 1.7445 | 13.1 | (2,0,4) |
| 52.87 | 1.7318 | 3.8 | (2,2,2) |
| 59.09 | 1.5634 | 9.3 | (0,2,6) |
Energy Properties
Formation Energy/atom
0.47227
eV/atom
Energy/atom
-2.58262
eV/atom
Energy above Hull
0.5230
eV/atom
Uncorrected Energy
-2.5826
eV/atom
Volume/atom
19.01
ų
c/a Ratio
2.3985
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0041
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
0.250
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
0.3906
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
20.142%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4282
smaller = more stable mixing
VEC
2.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-21.625
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
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-1017366
Reference Citation
The crystal structure and related material properties of Mg6SiC were obtained from the Materials Project database (MP-ID: mp-1017366, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Mg6SiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54269400
_cell_length_b 6.14569300
_cell_length_c 10.89567400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6SiC
_chemical_formula_sum 'Mg12 Si2 C2'
_cell_volume 304.18545633
_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 0.78238200 0.61380300 1.0
Mg Mg1 1 0.00000000 0.21761800 0.61380300 1.0
Mg Mg2 1 0.00000000 0.50000000 0.84349300 1.0
Mg Mg3 1 0.50000000 0.24111200 0.91532400 1.0
Mg Mg4 1 0.50000000 0.75888800 0.91532400 1.0
Mg Mg5 1 0.50000000 0.50000000 0.66388400 1.0
Mg Mg6 1 0.00000000 0.28238200 0.11380300 1.0
Mg Mg7 1 0.00000000 0.71761800 0.11380300 1.0
Mg Mg8 1 0.00000000 0.00000000 0.34349300 1.0
Mg Mg9 1 0.50000000 0.74111200 0.41532400 1.0
Mg Mg10 1 0.50000000 0.25888800 0.41532400 1.0
Mg Mg11 1 0.50000000 0.00000000 0.16388400 1.0
Si Si12 1 0.00000000 0.00000000 0.87570000 1.0
Si Si13 1 0.00000000 0.50000000 0.37570000 1.0
C C14 1 0.50000000 0.00000000 0.55866800 1.0
C C15 1 0.50000000 0.50000000 0.05866800 1.0
