Mg6SiC
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1017356 · Space group: Amm2 (#38)
Basic Information
Formula
Mg6SiC
MP-ID
mp-1017356
Elements
3
Sites
16
Density
2.1009
g/cm³
Volume
293.91
ų
Cell a
3.7285
Å
Cell b
8.2270
Å
Cell c
9.5817
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 |
|---|---|---|---|
| 14.19 | 6.2418 | 5.8 | (0,1,1) |
| 18.52 | 4.7908 | 5.7 | (0,0,2) |
| 27.87 | 3.2009 | 10.1 | (1,1,1) |
| 30.01 | 2.9774 | 1.8 | (0,1,3) |
| 30.38 | 2.9424 | 3.7 | (1,0,2) |
| 32.41 | 2.7626 | 3.4 | (1,2,0) |
| 34.00 | 2.6365 | 19.9 | (0,3,1) |
| 37.55 | 2.3954 | 22.7 | (0,0,4) |
| 37.58 | 2.3932 | 100.0 | (1,2,2) |
| 38.70 | 2.3266 | 33.6 | (1,1,3) |
| 41.97 | 2.1527 | 5.3 | (1,3,1) |
| 43.50 | 2.0806 | 3.4 | (0,3,3) |
| 43.73 | 2.0700 | 1.6 | (0,2,4) |
| 44.03 | 2.0567 | 10.0 | (0,4,0) |
| 48.15 | 1.8899 | 7.2 | (0,4,2) |
| 48.79 | 1.8664 | 3.4 | (0,1,5) |
| 48.85 | 1.8643 | 17.5 | (2,0,0) |
| 50.21 | 1.8169 | 1.1 | (1,3,3) |
| 50.42 | 1.8098 | 2.2 | (1,2,4) |
| 50.69 | 1.8009 | 2.4 | (1,4,0) |
| 54.43 | 1.6857 | 2.5 | (1,4,2) |
| 58.78 | 1.5708 | 9.9 | (0,3,5) |
| 59.21 | 1.5605 | 3.5 | (0,4,4) |
| 60.86 | 1.5222 | 7.2 | (2,3,1) |
Energy Properties
Formation Energy/atom
0.34925
eV/atom
Energy/atom
-2.70564
eV/atom
Energy above Hull
0.3999
eV/atom
Uncorrected Energy
-2.7056
eV/atom
Volume/atom
18.37
ų
c/a Ratio
2.5698
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0060
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
0.250
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-1017356
Reference Citation
The crystal structure and related material properties of Mg6SiC were obtained from the Materials Project database (MP-ID: mp-1017356, 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_Mg6SiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72852600
_cell_length_b 8.22695200
_cell_length_c 9.58168700
_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 293.91254219
_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 0.50000000 0.25758200 0.35215900 1.0
Mg Mg1 1 0.50000000 0.74241800 0.35215900 1.0
Mg Mg2 1 0.00000000 0.17463600 0.61544200 1.0
Mg Mg3 1 0.00000000 0.82536400 0.61544200 1.0
Mg Mg4 1 0.00000000 0.00000000 0.31818500 1.0
Mg Mg5 1 0.00000000 0.00000000 0.89693700 1.0
Mg Mg6 1 0.50000000 0.75758200 0.85215900 1.0
Mg Mg7 1 0.50000000 0.24241800 0.85215900 1.0
Mg Mg8 1 0.00000000 0.67463600 0.11544200 1.0
Mg Mg9 1 0.00000000 0.32536400 0.11544200 1.0
Mg Mg10 1 0.00000000 0.50000000 0.81818500 1.0
Mg Mg11 1 0.00000000 0.50000000 0.39693700 1.0
Si Si12 1 0.50000000 0.00000000 0.11600500 1.0
Si Si13 1 0.50000000 0.50000000 0.61600500 1.0
C C14 1 0.50000000 0.00000000 0.73366600 1.0
C C15 1 0.50000000 0.50000000 0.23366600 1.0
