Mg14SiW

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026685 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Mg14SiW

MP-ID

mp-1026685

Elements

Sites

Density

2.7628

g/cm³

Volume

331.89

Å³

Cell a

6.1938

Cell b

6.1938

Cell c

9.9897

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 24)

2θ	d (Å)	I	hkl
8.85	9.9897	46.5	(0,0,0,1)
16.53	5.3640	43.7	(1,0,-1,0)
17.76	4.9948	11.2	(0,0,0,2)
18.78	4.7258	53.2	(1,0,-1,1)
24.35	3.6554	28.9	(1,0,-1,2)
26.77	3.3299	3.3	(0,0,0,3)
28.83	3.0969	10.6	(2,-1,-1,0)
30.21	2.9580	5.7	(2,-1,-1,1)
30.21	2.9580	11.4	(1,1,-2,1)
31.63	2.8291	15.0	(1,0,-1,3)
33.41	2.6820	28.8	(2,0,-2,0)
34.06	2.6320	13.4	(2,-1,-1,2)
34.63	2.5903	7.8	(2,0,-2,1)
34.63	2.5903	3.9	(0,2,-2,1)
35.96	2.4974	25.5	(0,0,0,4)
38.08	2.3629	100.0	(2,0,-2,2)
39.75	2.2677	8.5	(2,-1,-1,3)
39.82	2.2641	9.8	(1,0,-1,4)
43.32	2.0887	7.1	(2,0,-2,3)
44.70	2.0274	5.3	(3,-1,-2,0)
45.39	1.9979	1.2	(0,0,0,5)
45.66	1.9869	11.4	(3,-1,-2,1)
46.73	1.9441	1.9	(2,-1,-1,4)
46.73	1.9441	3.8	(1,1,-2,4)

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Energy Properties

Formation Energy/atom

0.17396

eV/atom

Energy/atom

-2.40167

eV/atom

Energy above Hull

0.2064

eV/atom

Uncorrected Energy

-2.4017

eV/atom

Volume/atom

20.74

Å³

c/a Ratio

1.6129

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.5768

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001740

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

0.063

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

0.7206

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.228%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2831

smaller = more stable mixing

VEC

2.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.117

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.725

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgktx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026685

Reference Citation

The crystal structure and related material properties of Mg14SiW were obtained from the Materials Project database (MP-ID: mp-1026685, 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_Mg14SiW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.19380515
_cell_length_b   6.19380468
_cell_length_c   9.98968143
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000257
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14SiW
_chemical_formula_sum   'Mg14 Si1 W1'
_cell_volume   331.89239722
_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  0.16610110  0.83305005  0.12500000  1.0
  Mg  Mg1  1  0.16796448  0.83398174  0.62500000  1.0
  Mg  Mg2  1  0.66694995  0.33389890  0.12500000  1.0
  Mg  Mg3  1  0.66601826  0.33203552  0.62500000  1.0
  Mg  Mg4  1  0.66694995  0.83305005  0.12500000  1.0
  Mg  Mg5  1  0.66601826  0.83398174  0.62500000  1.0
  Mg  Mg6  1  0.32641702  0.17358298  0.37834287  1.0
  Mg  Mg7  1  0.32641702  0.17358298  0.87165713  1.0
  Mg  Mg8  1  0.32641702  0.65283505  0.37834287  1.0
  Mg  Mg9  1  0.32641702  0.65283505  0.87165713  1.0
  Mg  Mg10  1  0.84716495  0.17358298  0.37834287  1.0
  Mg  Mg11  1  0.84716495  0.17358298  0.87165713  1.0
  Mg  Mg12  1  0.83333300  0.66666700  0.37717096  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.87282904  1.0
  Si  Si14  1  0.16666700  0.33333300  0.12500000  1.0
  W  W15  1  0.16666700  0.33333300  0.62500000  1.0

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