LiMg14Ti

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026633 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

LiMg14Ti

MP-ID

mp-1026633

Elements

Sites

Density

1.8569

g/cm³

Volume

353.30

Å³

Cell a

6.3691

Cell b

6.3691

Cell c

10.0568

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 20)

2θ	d (Å)	I	hkl
8.79	10.0568	8.6	(0,0,0,1)
18.35	4.8362	9.1	(1,0,-1,1)
29.42	3.0360	2.7	(2,-1,-1,1)
31.22	2.8647	2.3	(1,0,-1,3)
32.46	2.7579	24.4	(2,0,-2,0)
33.70	2.6597	1.8	(2,0,-2,1)
35.71	2.5142	25.0	(0,0,0,4)
37.18	2.4181	100.0	(2,0,-2,2)
39.01	2.3088	1.2	(2,-1,-1,3)
42.44	2.1298	1.1	(2,0,-2,3)
44.38	2.0414	1.1	(2,1,-3,1)
49.03	1.8580	14.6	(2,0,-2,4)
57.92	1.5923	17.2	(4,-2,-2,0)
65.13	1.4324	17.7	(2,0,-2,6)
67.98	1.3790	1.7	(4,0,-4,0)
69.93	1.3452	18.7	(4,-2,-2,4)
70.86	1.3299	13.4	(4,0,-4,2)
75.65	1.2571	2.4	(0,0,0,8)
79.23	1.2090	3.2	(4,0,-4,4)
84.75	1.1439	1.7	(2,0,-2,8)

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Energy Properties

Formation Energy/atom

0.07160

eV/atom

Energy/atom

-1.96783

eV/atom

Energy above Hull

0.0839

eV/atom

Uncorrected Energy

-1.9678

eV/atom

Volume/atom

22.08

Å³

c/a Ratio

1.5790

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.3443

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000970

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

1.0088

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

2.258%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1004

smaller = more stable mixing

VEC

2.063

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

3.656

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.807

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgkrx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026633

Reference Citation

The crystal structure and related material properties of LiMg14Ti were obtained from the Materials Project database (MP-ID: mp-1026633, 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_LiMg14Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.36911296
_cell_length_b   6.36911245
_cell_length_c   10.05682462
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000267
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMg14Ti
_chemical_formula_sum   'Li1 Mg14 Ti1'
_cell_volume   353.30465896
_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
  Li  Li0  1  0.16666700  0.33333300  0.62500000  1.0
  Mg  Mg1  1  0.17021551  0.83510726  0.12500000  1.0
  Mg  Mg2  1  0.16819873  0.83409886  0.62500000  1.0
  Mg  Mg3  1  0.66489274  0.32978449  0.12500000  1.0
  Mg  Mg4  1  0.66590114  0.33180127  0.62500000  1.0
  Mg  Mg5  1  0.66489274  0.83510726  0.12500000  1.0
  Mg  Mg6  1  0.66590114  0.83409886  0.62500000  1.0
  Mg  Mg7  1  0.32979404  0.17020596  0.37342866  1.0
  Mg  Mg8  1  0.32979404  0.17020596  0.87657134  1.0
  Mg  Mg9  1  0.32979404  0.65958907  0.37342866  1.0
  Mg  Mg10  1  0.32979404  0.65958907  0.87657134  1.0
  Mg  Mg11  1  0.84041093  0.17020596  0.37342866  1.0
  Mg  Mg12  1  0.84041093  0.17020596  0.87657134  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.37407576  1.0
  Mg  Mg14  1  0.83333300  0.66666700  0.87592424  1.0
  Ti  Ti15  1  0.16666700  0.33333300  0.12500000  1.0

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