LiMg14W

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026795 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

LiMg14W

MP-ID

mp-1026795

Elements

Sites

Density

2.5781

g/cm³

Volume

342.04

Å³

Cell a

6.2993

Cell b

6.2993

Cell c

9.9532

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
8.88	9.9532	87.2	(0,0,0,1)
16.25	5.4554	42.4	(1,0,-1,0)
17.82	4.9766	10.3	(0,0,0,2)
18.55	4.7839	100.0	(1,0,-1,1)
24.21	3.6766	26.8	(1,0,-1,2)
26.87	3.3178	5.2	(0,0,0,3)
28.34	3.1497	10.4	(2,-1,-1,0)
29.75	3.0029	30.6	(2,-1,-1,1)
31.56	2.8347	25.6	(1,0,-1,3)
32.83	2.7277	23.3	(2,0,-2,0)
32.83	2.7277	11.7	(0,2,-2,0)
33.68	2.6614	13.1	(2,-1,-1,2)
34.08	2.6307	14.1	(2,0,-2,1)
34.08	2.6307	7.1	(0,2,-2,1)
36.10	2.4883	30.2	(0,0,0,4)
37.60	2.3920	82.8	(2,0,-2,2)
37.60	2.3920	41.4	(0,2,-2,2)
39.45	2.2843	16.1	(2,-1,-1,3)
39.82	2.2639	9.5	(1,0,-1,4)
42.92	2.1070	8.9	(2,0,-2,3)
42.92	2.1070	4.4	(0,2,-2,3)
43.91	2.0619	2.6	(3,-1,-2,0)
43.91	2.0619	2.6	(2,1,-3,0)
44.89	2.0191	20.8	(3,-1,-2,1)

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Energy Properties

Formation Energy/atom

0.16362

eV/atom

Energy/atom

-6.84418

eV/atom

Energy above Hull

0.1741

eV/atom

Uncorrected Energy

-2.1862

eV/atom

Volume/atom

21.38

Å³

c/a Ratio

1.5801

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

0.000

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

3.6771

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

3.362%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2715

smaller = more stable mixing

VEC

2.188

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.118

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.746

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgkyd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026795

Reference Citation

The crystal structure and related material properties of LiMg14W were obtained from the Materials Project database (MP-ID: mp-1026795, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_LiMg14W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.29929991
_cell_length_b   6.29929941
_cell_length_c   9.95323684
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000267
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMg14W
_chemical_formula_sum   'Li1 Mg14 W1'
_cell_volume   342.04204574
_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  0.16961301  0.83480601  0.12500000  1.0
  Mg  Mg2  1  0.16769059  0.83384479  0.62500000  1.0
  Mg  Mg3  1  0.66519399  0.33038699  0.12500000  1.0
  Mg  Mg4  1  0.66615521  0.33230941  0.62500000  1.0
  Mg  Mg5  1  0.66519399  0.83480601  0.12500000  1.0
  Mg  Mg6  1  0.66615521  0.83384479  0.62500000  1.0
  Mg  Mg7  1  0.32640399  0.17359601  0.38243428  1.0
  Mg  Mg8  1  0.32640399  0.17359601  0.86756572  1.0
  Mg  Mg9  1  0.32640399  0.65280897  0.38243428  1.0
  Mg  Mg10  1  0.32640399  0.65280897  0.86756572  1.0
  Mg  Mg11  1  0.84719103  0.17359601  0.38243428  1.0
  Mg  Mg12  1  0.84719103  0.17359601  0.86756572  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.37498509  1.0
  Mg  Mg14  1  0.83333300  0.66666700  0.87501491  1.0
  W  W15  1  0.16666700  0.33333300  0.62500000  1.0

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