LiMg14Si

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026842 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

LiMg14Si

MP-ID

mp-1026842

Elements

Sites

Density

1.7746

g/cm³

Volume

351.18

Å³

Cell a

6.2504

Cell b

6.2504

Cell c

10.3798

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 19)

2θ	d (Å)	I	hkl
8.52	10.3798	3.4	(0,0,0,1)
18.49	4.7996	3.5	(1,0,-1,1)
23.75	3.7462	1.1	(1,0,-1,2)
33.10	2.7065	23.8	(2,0,-2,0)
34.57	2.5950	27.9	(0,0,0,4)
37.48	2.3998	100.0	(2,0,-2,2)
48.61	1.8731	15.5	(2,0,-2,4)
59.12	1.5626	5.5	(4,-2,-2,0)
59.12	1.5626	11.1	(2,2,-4,0)
63.86	1.4576	19.5	(2,0,-2,6)
69.46	1.3532	1.7	(4,0,-4,0)
70.33	1.3386	6.4	(4,-2,-2,4)
70.33	1.3386	12.7	(2,2,-4,4)
72.13	1.3095	8.8	(4,0,-4,2)
72.13	1.3095	4.4	(0,4,-4,2)
72.91	1.2975	2.8	(0,0,0,8)
79.96	1.1999	2.2	(4,0,-4,4)
79.96	1.1999	1.1	(0,4,-4,4)
82.43	1.1700	3.0	(2,0,-2,8)

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Energy Properties

Formation Energy/atom

0.04573

eV/atom

Energy/atom

-1.83932

eV/atom

Energy above Hull

0.0835

eV/atom

Uncorrected Energy

-1.8438

eV/atom

Volume/atom

21.95

Å³

c/a Ratio

1.6607

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

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

0.063

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

0.8598

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.670%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1682

smaller = more stable mixing

VEC

2.063

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.219

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.852

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgkzy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026842

Reference Citation

The crystal structure and related material properties of LiMg14Si were obtained from the Materials Project database (MP-ID: mp-1026842, 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_LiMg14Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.25036448
_cell_length_b   6.25036399
_cell_length_c   10.37982643
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000258
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMg14Si
_chemical_formula_sum   'Li1 Mg14 Si1'
_cell_volume   351.18128568
_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  0.12500000  1.0
  Mg  Mg1  1  0.16854743  0.83427322  0.12500000  1.0
  Mg  Mg2  1  0.16509646  0.83254773  0.62500000  1.0
  Mg  Mg3  1  0.66572678  0.33145257  0.12500000  1.0
  Mg  Mg4  1  0.66745227  0.33490354  0.62500000  1.0
  Mg  Mg5  1  0.66572678  0.83427322  0.12500000  1.0
  Mg  Mg6  1  0.66745227  0.83254773  0.62500000  1.0
  Mg  Mg7  1  0.33124630  0.16875370  0.37670943  1.0
  Mg  Mg8  1  0.33124630  0.16875370  0.87329057  1.0
  Mg  Mg9  1  0.33124630  0.66249360  0.37670943  1.0
  Mg  Mg10  1  0.33124630  0.66249360  0.87329057  1.0
  Mg  Mg11  1  0.83750640  0.16875370  0.37670943  1.0
  Mg  Mg12  1  0.83750640  0.16875370  0.87329057  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.37278205  1.0
  Mg  Mg14  1  0.83333300  0.66666700  0.87721795  1.0
  Si  Si15  1  0.16666700  0.33333300  0.62500000  1.0

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