Mg14TiNi

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1028384 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg14TiNi

MP-ID

mp-1028384

Elements

Sites

Density

2.2354

g/cm³

Volume

331.92

Å³

Cell a

6.2731

Cell b

6.0758

Cell c

9.9537

α Angle

90.00

β Angle

90.00

γ Angle

118.96

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
8.88	9.9537	33.5	(0,0,1)
16.15	5.4885	7.7	(1,0,0)
17.82	4.9768	5.0	(0,0,2)
18.46	4.8062	8.7	(1,0,1)
18.93	4.6890	1.9	(1,-1,1)
24.14	3.6868	2.9	(1,0,2)
29.40	3.0379	1.3	(1,-2,0)
30.77	2.9056	2.1	(1,-2,1)
31.51	2.8394	1.6	(1,0,3)
32.63	2.7442	10.2	(2,0,0)
33.72	2.6579	31.5	(2,-2,0)
34.59	2.5930	1.7	(1,-2,2)
34.94	2.5679	2.7	(2,-2,1)
36.09	2.4884	40.1	(0,0,4)
37.42	2.4031	61.9	(2,0,2)
38.39	2.3445	100.0	(2,-2,2)
39.55	2.2785	1.2	(2,-1,3)
39.77	2.2664	1.5	(1,0,4)
40.25	2.2406	1.3	(1,-2,3)
42.76	2.1146	2.4	(2,0,3)
43.63	2.0744	3.5	(2,-2,3)
45.57	1.9907	1.9	(0,0,5)
48.29	1.8847	1.1	(3,-2,2)
48.29	1.8847	1.1	(1,2,2)

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Energy Properties

Formation Energy/atom

0.08658

eV/atom

Energy/atom

-2.19481

eV/atom

Energy above Hull

0.1361

eV/atom

Uncorrected Energy

-5.1284

eV/atom

Volume/atom

20.75

Å³

c/a Ratio

1.5867

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.3988

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.004210

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

2.1486

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.777%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1520

smaller = more stable mixing

VEC

2.625

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.859

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.772

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaagjdix

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1028384

Reference Citation

The crystal structure and related material properties of Mg14TiNi were obtained from the Materials Project database (MP-ID: mp-1028384, 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_Mg14TiNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.27312636
_cell_length_b   6.07581576
_cell_length_c   9.95367578
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   118.96487993
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14TiNi
_chemical_formula_sum   'Mg14 Ti1 Ni1'
_cell_volume   331.92413668
_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  0.16338735  0.33169317  0.62500000  1.0
  Mg  Mg1  1  0.16629948  0.83314924  0.62500000  1.0
  Mg  Mg2  1  0.64704020  0.33237432  0.12500000  1.0
  Mg  Mg3  1  0.66109598  0.32699391  0.62500000  1.0
  Mg  Mg4  1  0.64704020  0.81466489  0.12500000  1.0
  Mg  Mg5  1  0.66109598  0.83410107  0.62500000  1.0
  Mg  Mg6  1  0.33225830  0.16855132  0.35975837  1.0
  Mg  Mg7  1  0.33225830  0.16855132  0.89024163  1.0
  Mg  Mg8  1  0.33225830  0.66370799  0.35975837  1.0
  Mg  Mg9  1  0.33225830  0.66370799  0.89024163  1.0
  Mg  Mg10  1  0.86072049  0.18036074  0.35150917  1.0
  Mg  Mg11  1  0.86072049  0.18036074  0.89849083  1.0
  Mg  Mg12  1  0.84228003  0.67114051  0.37603182  1.0
  Mg  Mg13  1  0.84228003  0.67114051  0.87396818  1.0
  Ti  Ti14  1  0.14225017  0.82112458  0.12500000  1.0
  Ni  Ni15  1  0.17675639  0.33837769  0.12500000  1.0

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