Mg14TiCo

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1027684 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Mg14TiCo

MP-ID

mp-1027684

Elements

Sites

Density

2.1898

g/cm³

Volume

339.02

Å³

Cell a

6.2509

Cell b

6.2508

Cell c

10.0188

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
8.83	10.0188	1.3	(0,0,0,1)
16.37	5.4134	12.0	(1,0,-1,0)
17.71	5.0094	2.5	(0,0,0,2)
18.63	4.7626	1.1	(1,0,-1,1)
24.21	3.6767	4.9	(1,0,-1,2)
28.56	3.1254	1.6	(1,1,-2,0)
33.10	2.7067	25.4	(2,0,-2,0)
33.80	2.6517	2.7	(2,-1,-1,2)
35.85	2.5047	25.5	(0,0,0,4)
37.78	2.3813	100.0	(2,0,-2,2)
39.65	2.2732	2.3	(1,0,-1,4)
46.46	1.9545	1.1	(2,-1,-1,4)
48.03	1.8942	3.5	(3,-1,-2,2)
49.59	1.8384	15.2	(2,0,-2,4)
59.12	1.5627	5.5	(4,-2,-2,0)
59.12	1.5627	11.0	(2,2,-4,0)
65.70	1.4211	11.5	(2,0,-2,6)
65.70	1.4211	5.7	(0,2,-2,6)
69.45	1.3534	1.7	(4,0,-4,0)
71.11	1.3258	17.9	(4,-2,-2,4)
72.32	1.3065	8.6	(4,0,-4,2)
72.32	1.3065	4.3	(0,4,-4,2)
75.99	1.2524	2.3	(0,0,0,8)
80.70	1.1907	3.2	(4,0,-4,4)

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Energy Properties

Formation Energy/atom

0.14986

eV/atom

Energy/atom

-2.21611

eV/atom

Energy above Hull

0.1984

eV/atom

Uncorrected Energy

-2.2161

eV/atom

Volume/atom

21.19

Å³

c/a Ratio

1.6028

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.1505

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000440

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

1.0233

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.630%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1453

smaller = more stable mixing

VEC

2.563

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.914

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.730

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgmgi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1027684

Reference Citation

The crystal structure and related material properties of Mg14TiCo were obtained from the Materials Project database (MP-ID: mp-1027684, 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_Mg14TiCo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.25084537
_cell_length_b   6.25084488
_cell_length_c   10.01877243
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000255
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14TiCo
_chemical_formula_sum   'Mg14 Ti1 Co1'
_cell_volume   339.01788465
_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  0.16417924  0.83208912  0.12500000  1.0
  Mg  Mg1  1  0.17308426  0.83654163  0.62500000  1.0
  Mg  Mg2  1  0.66791088  0.33582076  0.12500000  1.0
  Mg  Mg3  1  0.66345837  0.32691574  0.62500000  1.0
  Mg  Mg4  1  0.66791088  0.83208912  0.12500000  1.0
  Mg  Mg5  1  0.66345837  0.83654163  0.62500000  1.0
  Mg  Mg6  1  0.32483599  0.17516401  0.36565542  1.0
  Mg  Mg7  1  0.32483599  0.17516401  0.88434458  1.0
  Mg  Mg8  1  0.32483599  0.64967299  0.36565542  1.0
  Mg  Mg9  1  0.32483599  0.64967299  0.88434458  1.0
  Mg  Mg10  1  0.85032701  0.17516401  0.36565542  1.0
  Mg  Mg11  1  0.85032701  0.17516401  0.88434458  1.0
  Mg  Mg12  1  0.83333300  0.66666700  0.38080559  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.86919441  1.0
  Ti  Ti14  1  0.16666700  0.33333300  0.62500000  1.0
  Co  Co15  1  0.16666700  0.33333300  0.12500000  1.0

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