LiMg6B

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1021306 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

LiMg6B

MP-ID

mp-1021306

Elements

Sites

Density

1.7486

g/cm³

Volume

310.70

Å³

Cell a

4.5765

Cell b

6.4739

Cell c

10.4866

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Packing Fraction

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
16.09	5.5087	8.8	(0,1,1)
25.30	3.5202	15.7	(1,1,1)
25.84	3.4479	10.9	(1,0,2)
27.56	3.2370	2.9	(0,2,0)
32.51	2.7544	11.6	(0,2,2)
34.20	2.6217	22.2	(0,0,4)
35.15	2.5528	10.9	(1,1,3)
38.13	2.3599	100.0	(1,2,2)
39.38	2.2883	28.0	(2,0,0)
39.62	2.2748	22.5	(1,0,4)
42.78	2.1137	5.3	(0,3,1)
42.79	2.1132	1.7	(2,1,1)
44.47	2.0373	3.0	(0,2,4)
45.46	1.9952	2.4	(0,1,5)
48.73	1.8685	1.3	(2,2,0)
49.65	1.8363	2.7	(0,3,3)
51.95	1.7601	5.7	(2,2,2)
53.13	1.7239	12.0	(2,0,4)
53.79	1.7042	1.0	(1,3,3)
56.35	1.6328	2.1	(1,0,6)
56.89	1.6185	7.2	(0,4,0)
59.54	1.5527	3.9	(2,3,1)
60.17	1.5379	9.7	(0,2,6)
60.88	1.5216	2.2	(2,2,4)

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Energy Properties

Formation Energy/atom

0.31919

eV/atom

Energy/atom

-4.02443

eV/atom

Energy above Hull

0.3807

eV/atom

Uncorrected Energy

-1.9625

eV/atom

Volume/atom

19.42

Å³

c/a Ratio

2.2914

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0065

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.750

Element Family

Alkali-AlkEarth

Solute Fraction

0.250

Interstitial Fraction

0.125

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7356

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.1160

J/mol·K

Ω Parameter

0.4920

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.256%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2788

smaller = more stable mixing

VEC

2.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.961

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.629

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaacgdfo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1021306

Reference Citation

The crystal structure and related material properties of LiMg6B were obtained from the Materials Project database (MP-ID: mp-1021306, 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_LiMg6B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.57649400
_cell_length_b   6.47394100
_cell_length_c   10.48658900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMg6B
_chemical_formula_sum   'Li2 Mg12 B2'
_cell_volume   310.69615703
_cell_formula_units_Z   2
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  0.00000000  0.50000000  0.33011300  1.0
  Li  Li1  1  0.00000000  0.00000000  0.83011300  1.0
  Mg  Mg2  1  0.00000000  0.27909400  0.09847100  1.0
  Mg  Mg3  1  0.00000000  0.72090600  0.09847100  1.0
  Mg  Mg4  1  0.00000000  0.50000000  0.83852500  1.0
  Mg  Mg5  1  0.50000000  0.23318500  0.89480400  1.0
  Mg  Mg6  1  0.50000000  0.76681500  0.89480400  1.0
  Mg  Mg7  1  0.50000000  0.50000000  0.65545200  1.0
  Mg  Mg8  1  0.00000000  0.77909400  0.59847100  1.0
  Mg  Mg9  1  0.00000000  0.22090600  0.59847100  1.0
  Mg  Mg10  1  0.00000000  0.00000000  0.33852500  1.0
  Mg  Mg11  1  0.50000000  0.73318500  0.39480400  1.0
  Mg  Mg12  1  0.50000000  0.26681500  0.39480400  1.0
  Mg  Mg13  1  0.50000000  0.00000000  0.15545200  1.0
  B  B14  1  0.50000000  0.50000000  0.18936000  1.0
  B  B15  1  0.50000000  0.00000000  0.68936000  1.0

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