Mg14TiMo

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026435 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Mg14TiMo

MP-ID

mp-1026435

Elements

Sites

Density

2.3495

g/cm³

Volume

342.13

Å³

Cell a

6.2941

Cell b

6.2941

Cell c

9.9723

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
8.87	9.9723	7.2	(0,0,0,1)
16.26	5.4508	22.7	(1,0,-1,0)
17.79	4.9861	5.2	(0,0,0,2)
18.55	4.7830	8.1	(1,0,-1,1)
24.19	3.6791	12.6	(1,0,-1,2)
28.36	3.1470	5.1	(2,-1,-1,0)
29.77	3.0011	2.3	(2,-1,-1,1)
31.52	2.8380	1.2	(1,0,-1,3)
32.86	2.7254	26.7	(2,0,-2,0)
33.68	2.6613	6.1	(2,-1,-1,2)
34.10	2.6290	1.6	(2,0,-2,1)
36.03	2.4931	24.9	(0,0,0,4)
37.61	2.3915	100.0	(2,0,-2,2)
39.43	2.2853	1.5	(2,-1,-1,3)
39.76	2.2672	4.5	(1,0,-1,4)
42.91	2.1076	1.2	(2,0,-2,3)
43.95	2.0602	1.3	(2,1,-3,0)
44.93	2.0176	1.7	(3,-1,-2,1)
46.47	1.9542	2.5	(2,-1,-1,4)
47.77	1.9041	2.0	(3,-1,-2,2)
47.77	1.9041	4.1	(2,1,-3,2)
49.55	1.8395	10.6	(2,0,-2,4)
49.55	1.8395	5.3	(0,2,-2,4)
53.69	1.7071	1.1	(3,0,-3,2)

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Energy Properties

Formation Energy/atom

0.18955

eV/atom

Energy/atom

-2.40844

eV/atom

Energy above Hull

0.2018

eV/atom

Uncorrected Energy

-2.4084

eV/atom

Volume/atom

21.38

Å³

c/a Ratio

1.5844

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.0931

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.009040

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

2.2358

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

3.672%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2095

smaller = more stable mixing

VEC

2.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.913

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.728

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgkkh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026435

Reference Citation

The crystal structure and related material properties of Mg14TiMo were obtained from the Materials Project database (MP-ID: mp-1026435, 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_Mg14TiMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.29406518
_cell_length_b   6.29406468
_cell_length_c   9.97224972
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000264
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14TiMo
_chemical_formula_sum   'Mg14 Ti1 Mo1'
_cell_volume   342.12609707
_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  0.17054162  0.83527031  0.12500000  1.0
  Mg  Mg1  1  0.16833764  0.83416832  0.62500000  1.0
  Mg  Mg2  1  0.66472969  0.32945838  0.12500000  1.0
  Mg  Mg3  1  0.66583168  0.33166236  0.62500000  1.0
  Mg  Mg4  1  0.66472969  0.83527031  0.12500000  1.0
  Mg  Mg5  1  0.66583168  0.83416832  0.62500000  1.0
  Mg  Mg6  1  0.32626263  0.17373737  0.37980508  1.0
  Mg  Mg7  1  0.32626263  0.17373737  0.87019492  1.0
  Mg  Mg8  1  0.32626263  0.65252625  0.37980508  1.0
  Mg  Mg9  1  0.32626263  0.65252625  0.87019492  1.0
  Mg  Mg10  1  0.84747375  0.17373737  0.37980508  1.0
  Mg  Mg11  1  0.84747375  0.17373737  0.87019492  1.0
  Mg  Mg12  1  0.83333300  0.66666700  0.37278940  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.87721060  1.0
  Ti  Ti14  1  0.16666700  0.33333300  0.12500000  1.0
  Mo  Mo15  1  0.16666700  0.33333300  0.62500000  1.0

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