LiMg14B

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026801 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

LiMg14B

MP-ID

mp-1026801

Elements

Sites

Density

1.7468

g/cm³

Volume

340.34

Å³

Cell a

6.2199

Cell b

6.2199

Cell c

10.1581

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 17)

2θ	d (Å)	I	hkl
16.46	5.3866	3.8	(1,0,-1,0)
17.46	5.0791	1.5	(0,0,0,2)
24.08	3.6954	6.1	(1,0,-1,2)
33.27	2.6933	24.7	(2,0,-2,0)
33.80	2.6523	2.0	(2,-1,-1,2)
35.34	2.5395	26.5	(0,0,0,4)
37.81	2.3795	100.0	(2,0,-2,2)
44.50	2.0359	1.1	(3,-1,-2,0)
49.32	1.8477	15.1	(2,0,-2,4)
59.44	1.5550	16.6	(4,-2,-2,0)
65.07	1.4334	17.9	(2,0,-2,6)
69.85	1.3466	1.7	(4,0,-4,0)
71.09	1.3261	18.3	(4,-2,-2,4)
72.63	1.3017	13.0	(4,0,-4,2)
74.77	1.2698	2.5	(0,0,0,8)
80.78	1.1897	3.1	(4,0,-4,4)
84.32	1.1485	2.6	(2,0,-2,8)

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Energy Properties

Formation Energy/atom

0.18530

eV/atom

Energy/atom

-4.07116

eV/atom

Energy above Hull

0.2161

eV/atom

Uncorrected Energy

-1.7691

eV/atom

Volume/atom

21.27

Å³

c/a Ratio

1.6332

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

0.5769

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.911%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1987

smaller = more stable mixing

VEC

2.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.563

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.718

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgkyj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026801

Reference Citation

The crystal structure and related material properties of LiMg14B were obtained from the Materials Project database (MP-ID: mp-1026801, 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_LiMg14B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.21988585
_cell_length_b   6.21988537
_cell_length_c   10.15813105
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000252
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMg14B
_chemical_formula_sum   'Li1 Mg14 B1'
_cell_volume   340.33704766
_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  0.16910898  0.83455399  0.12500000  1.0
  Mg  Mg2  1  0.16285908  0.83142904  0.62500000  1.0
  Mg  Mg3  1  0.66544601  0.33089102  0.12500000  1.0
  Mg  Mg4  1  0.66857096  0.33714092  0.62500000  1.0
  Mg  Mg5  1  0.66544601  0.83455399  0.12500000  1.0
  Mg  Mg6  1  0.66857096  0.83142904  0.62500000  1.0
  Mg  Mg7  1  0.32790449  0.17209551  0.38385331  1.0
  Mg  Mg8  1  0.32790449  0.17209551  0.86614669  1.0
  Mg  Mg9  1  0.32790449  0.65580998  0.38385331  1.0
  Mg  Mg10  1  0.32790449  0.65580998  0.86614669  1.0
  Mg  Mg11  1  0.84419002  0.17209551  0.38385331  1.0
  Mg  Mg12  1  0.84419002  0.17209551  0.86614669  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.37127079  1.0
  Mg  Mg14  1  0.83333300  0.66666700  0.87872921  1.0
  B  B15  1  0.16666700  0.33333300  0.62500000  1.0

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