Mg14CuSi

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026882 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg14CuSi

MP-ID

mp-1026882

Elements

Sites

Density

2.1201

g/cm³

Volume

338.29

Å³

Cell a

6.1759

Cell b

6.1759

Cell c

10.1879

α Angle

90.00

β Angle

90.00

γ Angle

119.48

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

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
8.68	10.1879	19.3	(0,0,0,1)
16.49	5.3765	3.8	(1,0,-1,0)
16.62	5.3344	3.6	(1,-1,0,0)
17.41	5.0939	2.8	(0,0,0,2)
18.66	4.7550	5.8	(1,0,-1,1)
18.78	4.7258	5.3	(1,-1,0,1)
24.07	3.6978	3.1	(1,0,-1,2)
24.16	3.6840	1.9	(1,-1,0,2)
28.92	3.0878	1.1	(2,-1,-1,0)
30.24	2.9551	1.9	(2,-1,-1,1)
31.15	2.8712	1.7	(1,0,-1,3)
31.22	2.8647	1.1	(1,-1,0,3)
33.33	2.6883	23.2	(2,0,-2,0)
33.60	2.6672	13.0	(2,-2,0,0)
33.95	2.6406	1.4	(2,-1,-1,2)
34.51	2.5993	1.3	(2,0,-2,1)
35.24	2.5470	38.5	(0,0,0,4)
37.84	2.3775	100.0	(2,0,-2,2)
38.08	2.3629	46.5	(2,-2,0,2)
39.27	2.2945	1.7	(1,1,-2,3)
39.44	2.2846	1.0	(2,-1,-1,3)
42.91	2.1078	2.7	(2,0,-2,3)
43.13	2.0976	1.1	(2,-2,0,3)
44.46	2.0376	1.3	(0,0,0,5)

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Energy Properties

Formation Energy/atom

0.06117

eV/atom

Energy/atom

-1.96078

eV/atom

Energy above Hull

0.1013

eV/atom

Uncorrected Energy

-1.9652

eV/atom

Volume/atom

21.14

Å³

c/a Ratio

1.6496

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0008

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

0.063

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

0.5605

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.083%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1951

smaller = more stable mixing

VEC

2.688

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.859

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.795

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaadzewf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026882

Reference Citation

The crystal structure and related material properties of Mg14CuSi were obtained from the Materials Project database (MP-ID: mp-1026882, 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_Mg14CuSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.17594452
_cell_length_b   6.17594452
_cell_length_c   10.18786200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.47661064
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14CuSi
_chemical_formula_sum   'Mg14 Cu1 Si1'
_cell_volume   338.28820753
_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  0.66474900  0.33525100  0.50000000  1.0
  Mg  Mg1  1  0.16524700  0.83475300  0.50000000  1.0
  Mg  Mg2  1  0.65947500  0.84035300  0.00000000  1.0
  Mg  Mg3  1  0.66749000  0.83190600  0.50000000  1.0
  Mg  Mg4  1  0.15964700  0.34052500  0.00000000  1.0
  Mg  Mg5  1  0.16809400  0.33251000  0.50000000  1.0
  Mg  Mg6  1  0.83632500  0.66158400  0.23082400  1.0
  Mg  Mg7  1  0.83632500  0.66158400  0.76917600  1.0
  Mg  Mg8  1  0.33841600  0.16367500  0.23082400  1.0
  Mg  Mg9  1  0.33841600  0.16367500  0.76917600  1.0
  Mg  Mg10  1  0.83175400  0.16824600  0.24599200  1.0
  Mg  Mg11  1  0.83175400  0.16824600  0.75400800  1.0
  Mg  Mg12  1  0.33233700  0.66766300  0.24767100  1.0
  Mg  Mg13  1  0.33233700  0.66766300  0.75232900  1.0
  Cu  Cu14  1  0.66746400  0.33253600  0.00000000  1.0
  Si  Si15  1  0.17017800  0.82982200  0.00000000  1.0

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