Mg14TiZn

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1027951 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Mg14TiZn

MP-ID

mp-1027951

Elements

Sites

Density

2.1648

g/cm³

Volume

347.90

Å³

Cell a

6.3284

Cell b

6.3284

Cell c

10.0309

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
8.82	10.0309	1.2	(0,0,0,1)
16.17	5.4806	12.7	(1,0,-1,0)
17.68	5.0155	2.9	(0,0,0,2)
18.45	4.8095	1.8	(1,0,-1,1)
24.05	3.7000	7.1	(1,0,-1,2)
28.20	3.1642	2.9	(2,-1,-1,0)
32.68	2.7403	25.6	(2,0,-2,0)
33.49	2.6761	3.5	(2,-1,-1,2)
35.81	2.5077	25.0	(0,0,0,4)
37.40	2.4048	100.0	(2,0,-2,2)
39.52	2.2804	2.6	(1,0,-1,4)
46.19	1.9653	1.4	(2,-1,-1,4)
47.49	1.9146	1.2	(3,-1,-2,2)
47.49	1.9146	2.3	(2,1,-3,2)
49.25	1.8500	15.4	(2,0,-2,4)
58.32	1.5821	5.6	(4,-2,-2,0)
58.32	1.5821	11.3	(2,2,-4,0)
65.39	1.4272	11.8	(2,0,-2,6)
65.39	1.4272	5.9	(0,2,-2,6)
68.48	1.3701	2.7	(4,0,-4,0)
70.36	1.3381	6.2	(4,-2,-2,4)
70.36	1.3381	12.3	(2,2,-4,4)
71.36	1.3217	8.9	(4,0,-4,2)
71.36	1.3217	4.4	(0,4,-4,2)

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Energy Properties

Formation Energy/atom

0.06455

eV/atom

Energy/atom

-1.93432

eV/atom

Energy above Hull

0.0887

eV/atom

Uncorrected Energy

-1.9343

eV/atom

Volume/atom

21.74

Å³

c/a Ratio

1.5851

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0343

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002970

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

0.000

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

2.6637

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.345%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.0962

smaller = more stable mixing

VEC

2.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.406

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.803

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgmqp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1027951

Reference Citation

The crystal structure and related material properties of Mg14TiZn were obtained from the Materials Project database (MP-ID: mp-1027951, 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_Mg14TiZn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.32839781
_cell_length_b   6.32839730
_cell_length_c   10.03090264
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000263
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14TiZn
_chemical_formula_sum   'Mg14 Ti1 Zn1'
_cell_volume   347.90297567
_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  0.16494296  0.83247098  0.12500000  1.0
  Mg  Mg1  1  0.17129805  0.83564852  0.62500000  1.0
  Mg  Mg2  1  0.66752902  0.33505704  0.12500000  1.0
  Mg  Mg3  1  0.66435148  0.32870195  0.62500000  1.0
  Mg  Mg4  1  0.66752902  0.83247098  0.12500000  1.0
  Mg  Mg5  1  0.66435148  0.83564852  0.62500000  1.0
  Mg  Mg6  1  0.32832758  0.17167242  0.37442408  1.0
  Mg  Mg7  1  0.32832758  0.17167242  0.87557592  1.0
  Mg  Mg8  1  0.32832758  0.65665615  0.37442408  1.0
  Mg  Mg9  1  0.32832758  0.65665615  0.87557592  1.0
  Mg  Mg10  1  0.84334385  0.17167242  0.37442408  1.0
  Mg  Mg11  1  0.84334385  0.17167242  0.87557592  1.0
  Mg  Mg12  1  0.83333300  0.66666700  0.37694222  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.87305778  1.0
  Ti  Ti14  1  0.16666700  0.33333300  0.62500000  1.0
  Zn  Zn15  1  0.16666700  0.33333300  0.12500000  1.0

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