Li(Mg4Al3)4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-973924 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li(Mg4Al3)4

MP-ID

mp-973924

Elements

Sites

Density

2.0568

g/cm³

Volume

580.97

Å³

Cell a

9.0782

Cell b

9.0782

Cell c

9.1161

α Angle

70.56

β Angle

70.56

γ Angle

109.17

Space Group

Point Group

Crystal System

Monoclinic

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
11.86	7.4633	4.3	(0,0,1)
11.89	7.4445	8.8	(1,0,0)
11.92	7.4261	11.0	(1,0,1)
16.85	5.2608	1.3	(1,1,1)
16.87	5.2543	2.2	(1,-1,1)
20.61	4.3089	4.2	(1,0,-1)
20.62	4.3070	2.5	(1,1,0)
20.66	4.2982	5.9	(1,0,2)
20.72	4.2874	3.4	(2,0,1)
20.75	4.2803	5.5	(2,-1,0)
23.91	3.7222	3.0	(2,0,0)
23.97	3.7131	6.5	(2,0,2)
24.06	3.6992	5.7	(2,-2,0)
26.78	3.3293	1.3	(2,1,1)
26.80	3.3260	1.2	(2,-1,-1)
26.85	3.3210	1.0	(2,-1,2)
29.52	3.0260	4.2	(3,-1,1)
31.74	2.8188	3.0	(2,0,-1)
31.77	2.8169	1.2	(1,0,3)
31.84	2.8108	2.4	(2,0,3)
31.89	2.8062	2.6	(3,-1,0)
31.90	2.8058	2.4	(3,0,2)
31.98	2.7988	1.7	(3,-2,0)
31.99	2.7978	2.8	(3,-2,1)

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Energy Properties

Formation Energy/atom

-0.01629

eV/atom

Energy/atom

-2.53158

eV/atom

Energy above Hull

0.0045

eV/atom

Uncorrected Energy

-2.5316

eV/atom

Volume/atom

20.03

Å³

c/a Ratio

1.0042

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0020

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 · 0.552

Element Family

Alkali-AlkEarth

Solute Fraction

0.448

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8094

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.7290

J/mol·K

Ω Parameter

1.1037

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.415%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1682

smaller = more stable mixing

VEC

2.379

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.555

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7367

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.811

Family

Mg-based Alloy

Matrix Element

Mg · 0.552

Related Tasks

Related computation task IDs (3)

aaacdlmd aaadrnjm aaaedzwr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-973924

Reference Citation

The crystal structure and related material properties of Li(Mg4Al3)4 were obtained from the Materials Project database (MP-ID: mp-973924, 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_Li(Mg4Al3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.07814645
_cell_length_b   9.07814645
_cell_length_c   9.11609902
_cell_angle_alpha   70.56306874
_cell_angle_beta   70.56306874
_cell_angle_gamma   109.16833364
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li(Mg4Al3)4
_chemical_formula_sum   'Li1 Mg16 Al12'
_cell_volume   580.97071451
_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  0.68404000  0.68404000  0.70910300  1.0
  Mg  Mg1  1  0.39689800  0.39689800  0.28820700  1.0
  Mg  Mg2  1  0.99113800  0.99113800  0.65665900  1.0
  Mg  Mg3  1  0.00074000  0.00074000  0.99867200  1.0
  Mg  Mg4  1  0.65685000  0.65685000  0.34291900  1.0
  Mg  Mg5  1  0.60072900  0.32059900  0.99719300  1.0
  Mg  Mg6  1  0.71447200  0.40112400  0.60194300  1.0
  Mg  Mg7  1  0.31577200  0.00074600  0.39779100  1.0
  Mg  Mg8  1  0.34495500  0.00018400  0.00093200  1.0
  Mg  Mg9  1  0.99903800  0.60302300  0.68540300  1.0
  Mg  Mg10  1  0.68401400  0.28607000  0.31644500  1.0
  Mg  Mg11  1  0.28607000  0.68401400  0.31644500  1.0
  Mg  Mg12  1  0.60302300  0.99903800  0.68540300  1.0
  Mg  Mg13  1  0.00018400  0.34495500  0.00093200  1.0
  Mg  Mg14  1  0.00074600  0.31577200  0.39779100  1.0
  Mg  Mg15  1  0.40112400  0.71447200  0.60194300  1.0
  Mg  Mg16  1  0.32059900  0.60072900  0.99719300  1.0
  Al  Al17  1  0.18498300  0.18498300  0.18000300  1.0
  Al  Al18  1  0.36877400  0.36877400  0.81771600  1.0
  Al  Al19  1  0.81456000  0.63291200  0.00128000  1.0
  Al  Al20  1  0.99822400  0.81344100  0.36865600  1.0
  Al  Al21  1  0.36563900  0.18011200  0.63462200  1.0
  Al  Al22  1  0.18589500  0.81876500  0.81517400  1.0
  Al  Al23  1  0.00182700  0.63445800  0.18392200  1.0
  Al  Al24  1  0.63445800  0.00182700  0.18392200  1.0
  Al  Al25  1  0.81876500  0.18589500  0.81517400  1.0
  Al  Al26  1  0.18011200  0.36563900  0.63462200  1.0
  Al  Al27  1  0.81344100  0.99822400  0.36865600  1.0
  Al  Al28  1  0.63291200  0.81456000  0.00128000  1.0

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