Mg14SiC

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026678 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Mg14SiC

MP-ID

mp-1026678

Elements

Sites

Density

1.9271

g/cm³

Volume

327.76

Å³

Cell a

6.2061

Cell b

6.2061

Cell c

9.8263

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 21)

2θ	d (Å)	I	hkl
18.82	4.7154	1.9	(1,0,-1,1)
24.55	3.6263	1.3	(1,0,-1,2)
27.23	3.2754	1.6	(0,0,0,3)
30.20	2.9590	1.1	(2,-1,-1,1)
32.00	2.7970	1.5	(1,0,-1,3)
33.34	2.6873	37.2	(2,0,-2,0)
36.58	2.4566	36.9	(0,0,0,4)
38.17	2.3577	100.0	(2,0,-2,2)
38.17	2.3577	50.0	(0,2,-2,2)
50.32	1.8132	21.1	(2,0,-2,4)
58.15	1.5863	1.2	(2,0,-2,5)
59.59	1.5515	25.4	(4,-2,-2,0)
66.91	1.3985	24.4	(2,0,-2,6)
70.02	1.3437	2.5	(4,0,-4,0)
70.02	1.3437	1.3	(0,4,-4,0)
71.99	1.3118	26.7	(4,-2,-2,4)
73.00	1.2961	13.1	(4,0,-4,2)
73.00	1.2961	6.6	(0,4,-4,2)
77.75	1.2283	3.2	(0,0,0,8)
81.68	1.1788	4.5	(4,0,-4,4)
87.27	1.1171	3.5	(2,0,-2,8)

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Energy Properties

Formation Energy/atom

0.32011

eV/atom

Energy/atom

-2.02257

eV/atom

Energy above Hull

0.3455

eV/atom

Uncorrected Energy

-2.0226

eV/atom

Volume/atom

20.48

Å³

c/a Ratio

1.5833

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.875

Element Family

Alkali-AlkEarth

Solute Fraction

0.125

Interstitial Fraction

0.125

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.4634

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

3.8528

J/mol·K

Ω Parameter

0.3578

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.463%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3237

smaller = more stable mixing

VEC

2.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.406

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.663

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgktq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026678

Reference Citation

The crystal structure and related material properties of Mg14SiC were obtained from the Materials Project database (MP-ID: mp-1026678, 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…

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Raw CIF Data

# generated using pymatgen
data_Mg14SiC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.20607244
_cell_length_b   6.20607196
_cell_length_c   9.82628697
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000254
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14SiC
_chemical_formula_sum   'Mg14 Si1 C1'
_cell_volume   327.75830995
_cell_formula_units_Z   1
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  0.16878384  0.83439142  0.12500000  1.0
  Mg  Mg1  1  0.16237788  0.83118844  0.62500000  1.0
  Mg  Mg2  1  0.66560858  0.33121616  0.12500000  1.0
  Mg  Mg3  1  0.66881156  0.33762212  0.62500000  1.0
  Mg  Mg4  1  0.66560858  0.83439142  0.12500000  1.0
  Mg  Mg5  1  0.66881156  0.83118844  0.62500000  1.0
  Mg  Mg6  1  0.32692195  0.17307805  0.38729889  1.0
  Mg  Mg7  1  0.32692195  0.17307805  0.86270111  1.0
  Mg  Mg8  1  0.32692195  0.65384489  0.38729889  1.0
  Mg  Mg9  1  0.32692195  0.65384489  0.86270111  1.0
  Mg  Mg10  1  0.84615511  0.17307805  0.38729889  1.0
  Mg  Mg11  1  0.84615511  0.17307805  0.86270111  1.0
  Mg  Mg12  1  0.83333300  0.66666700  0.37619594  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.87380406  1.0
  Si  Si14  1  0.16666700  0.33333300  0.12500000  1.0
  C  C15  1  0.16666700  0.33333300  0.62500000  1.0

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