Mg14ZrSi

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1027858 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Mg14ZrSi

MP-ID

mp-1027858

Elements

Sites

Density

2.1710

g/cm³

Volume

351.53

Å³

Cell a

6.2900

Cell b

6.2900

Cell c

10.2595

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
8.62	10.2595	17.7	(0,0,0,1)
16.27	5.4473	14.7	(1,0,-1,0)
16.27	5.4473	7.3	(0,1,-1,0)
17.29	5.1298	5.3	(0,0,0,2)
18.44	4.8112	19.6	(1,0,-1,1)
23.83	3.7345	11.5	(1,0,-1,2)
26.06	3.4199	1.6	(0,0,0,3)
28.38	3.1450	4.7	(2,-1,-1,0)
29.71	3.0069	7.4	(2,-1,-1,1)
30.87	2.8964	4.9	(1,0,-1,3)
30.87	2.8964	2.5	(0,1,-1,3)
32.88	2.7236	38.0	(2,0,-2,0)
33.42	2.6812	1.9	(2,-1,-1,2)
33.42	2.6812	3.8	(1,1,-2,2)
34.06	2.6325	4.6	(2,0,-2,1)
34.98	2.5649	40.0	(0,0,0,4)
37.38	2.4056	100.0	(2,0,-2,2)
37.38	2.4056	50.0	(0,2,-2,2)
38.81	2.3205	4.7	(1,0,-1,4)
38.90	2.3149	2.2	(2,-1,-1,3)
42.43	2.1305	1.7	(2,0,-2,3)
43.98	2.0589	1.7	(3,-1,-2,0)
44.90	2.0186	1.4	(3,-1,-2,1)
44.90	2.0186	2.8	(2,1,-3,1)

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Energy Properties

Formation Energy/atom

0.06191

eV/atom

Energy/atom

-2.23806

eV/atom

Energy above Hull

0.1743

eV/atom

Uncorrected Energy

-2.2425

eV/atom

Volume/atom

21.97

Å³

c/a Ratio

1.6311

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

0.6013

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.617%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1426

smaller = more stable mixing

VEC

2.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.703

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.791

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgmna

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1027858

Reference Citation

The crystal structure and related material properties of Mg14ZrSi were obtained from the Materials Project database (MP-ID: mp-1027858, 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_Mg14ZrSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.28997877
_cell_length_b   6.28997828
_cell_length_c   10.25954181
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000265
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14ZrSi
_chemical_formula_sum   'Mg14 Zr1 Si1'
_cell_volume   351.52556166
_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  0.17374859  0.83687379  0.12500000  1.0
  Mg  Mg1  1  0.16387597  0.83193749  0.62500000  1.0
  Mg  Mg2  1  0.66312621  0.32625141  0.12500000  1.0
  Mg  Mg3  1  0.66806251  0.33612403  0.62500000  1.0
  Mg  Mg4  1  0.66312621  0.83687379  0.12500000  1.0
  Mg  Mg5  1  0.66806251  0.83193749  0.62500000  1.0
  Mg  Mg6  1  0.32678238  0.17321762  0.37785943  1.0
  Mg  Mg7  1  0.32678238  0.17321762  0.87214057  1.0
  Mg  Mg8  1  0.32678238  0.65356577  0.37785943  1.0
  Mg  Mg9  1  0.32678238  0.65356577  0.87214057  1.0
  Mg  Mg10  1  0.84643423  0.17321762  0.37785943  1.0
  Mg  Mg11  1  0.84643423  0.17321762  0.87214057  1.0
  Mg  Mg12  1  0.83333300  0.66666700  0.36656756  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.88343244  1.0
  Zr  Zr14  1  0.16666700  0.33333300  0.12500000  1.0
  Si  Si15  1  0.16666700  0.33333300  0.62500000  1.0

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