Mg4AlSi6

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-31405 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Mg4AlSi6

MP-ID

mp-31405

Elements

Sites

Density

2.4040

g/cm³

Volume

202.19

Å³

Cell a

8.3774

Cell b

8.3774

Cell c

6.7346

α Angle

87.96

β Angle

87.96

γ Angle

25.35

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
10.83	8.1679	12.3	(1,1,0)
13.16	6.7301	1.8	(0,0,1)
17.38	5.1035	14.4	(1,1,-1)
21.76	4.0840	7.3	(2,2,0)
25.93	3.4363	4.5	(2,2,-1)
26.49	3.3651	3.7	(0,0,2)
28.10	3.1754	12.9	(1,0,1)
29.07	3.0721	6.7	(1,1,-2)
29.32	3.0466	6.5	(2,1,0)
32.00	2.7970	3.7	(2,1,1)
32.51	2.7544	100.0	(2,1,-1)
32.90	2.7226	2.2	(3,3,0)
33.89	2.6448	25.9	(2,2,2)
35.10	2.5566	7.4	(3,3,1)
36.03	2.4925	26.1	(3,3,-1)
36.47	2.4637	23.6	(1,0,2)
36.77	2.4441	100.0	(1,0,-2)
36.81	2.4420	23.3	(3,2,0)
38.89	2.3159	70.5	(3,2,1)
39.49	2.2818	15.4	(2,1,2)
39.60	2.2757	17.2	(3,2,-1)
40.20	2.2434	32.1	(0,0,3)
41.91	2.1554	5.5	(3,3,2)
42.16	2.1434	11.8	(1,1,-3)

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Energy Properties

Formation Energy/atom

0.17131

eV/atom

Energy/atom

-3.72135

eV/atom

Energy above Hull

0.2306

eV/atom

Uncorrected Energy

-3.7601

eV/atom

Volume/atom

18.38

Å³

c/a Ratio

0.8039

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

60.473

GPa

G_VRH

-20.130

GPa

Young's Modulus E

GPa

Poisson Ratio ν

0.687

Pugh Ratio K/G

-3.004

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-6.778

Lame λ

73.893

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.545

Element Family

Metalloid-Nonmetal

Solute Fraction

0.455

Interstitial Fraction

0.545

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9165

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6195

J/mol·K

Ω Parameter

0.5598

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.996%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2760

smaller = more stable mixing

VEC

3.182

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-18.248

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8342

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.412

Family

Interstitial Alloy

Matrix Element

Si · 0.545

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-6.7780

Homogeneous Poisson ν

0.6870

Homogeneity

0.6870

Related Tasks

Related computation task IDs (2)

aaacfpno aaadzzus

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-31405

Reference Citation

The crystal structure and related material properties of Mg4AlSi6 were obtained from the Materials Project database (MP-ID: mp-31405, 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_Mg4AlSi6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.37744112
_cell_length_b   8.37744112
_cell_length_c   6.73461269
_cell_angle_alpha   87.95987811
_cell_angle_beta   87.95987811
_cell_angle_gamma   25.34557608
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg4AlSi6
_chemical_formula_sum   'Mg4 Al1 Si6'
_cell_volume   202.19381577
_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  0.58014600  0.58014600  0.59395800  1.0
  Mg  Mg1  1  0.33225900  0.33225900  0.98999000  1.0
  Mg  Mg2  1  0.66774100  0.66774100  0.01001000  1.0
  Mg  Mg3  1  0.41985400  0.41985400  0.40604200  1.0
  Al  Al4  1  0.50000000  0.50000000  0.00000000  1.0
  Si  Si5  1  0.05120900  0.05120900  0.24460400  1.0
  Si  Si6  1  0.94879100  0.94879100  0.75539600  1.0
  Si  Si7  1  0.21177200  0.21177200  0.71044900  1.0
  Si  Si8  1  0.78822800  0.78822800  0.28955100  1.0
  Si  Si9  1  0.19110000  0.19110000  0.34420300  1.0
  Si  Si10  1  0.80890000  0.80890000  0.65579700  1.0

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