Lu(Mg4Al3)4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-983411 · Space group: I-43m (#217)

Materials Project API

Basic Information

Formula

Lu(Mg4Al3)4

MP-ID

mp-983411

Elements

Sites

Density

2.5260

g/cm³

Volume

583.51

Å³

Cell a

9.1178

Cell b

9.1178

Cell c

9.1178

α Angle

109.47

β Angle

109.47

γ Angle

109.47

Space Group

I-43m

Point Group

-43m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.6802

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
11.89	7.4446	51.6	(1,0,0)
16.84	5.2642	10.3	(1,1,-1)
20.67	4.2982	23.4	(1,1,0)
23.91	3.7223	5.1	(2,0,0)
26.78	3.3294	14.2	(2,1,-1)
29.39	3.0393	2.0	(1,1,1)
31.80	2.8138	25.1	(2,1,0)
36.20	2.4816	100.0	(3,0,0)
38.23	2.3542	9.1	(3,1,-1)
40.17	2.2446	20.2	(2,1,1)
42.04	2.1491	17.2	(2,2,0)
43.85	2.0648	7.4	(3,1,0)
47.29	1.9222	11.5	(3,2,-1)
50.55	1.8056	3.4	(2,2,1)
52.12	1.7547	4.4	(3,1,1)
53.66	1.7079	9.1	(3,2,0)
55.18	1.6647	3.1	(4,2,-2)
56.66	1.6246	2.6	(4,1,0)
58.12	1.5872	5.4	(3,3,-1)
59.55	1.5523	2.1	(4,2,-1)
60.97	1.5196	5.2	(2,2,2)
62.37	1.4889	14.8	(3,2,1)
63.74	1.4600	1.2	(5,1,-1)
65.11	1.4327	28.9	(4,1,1)

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Energy Properties

Formation Energy/atom

-0.05005

eV/atom

Energy/atom

-2.65543

eV/atom

Energy above Hull

0.0123

eV/atom

Uncorrected Energy

-2.6554

eV/atom

Volume/atom

20.12

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0063

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

1.1813

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.002%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1491

smaller = more stable mixing

VEC

2.414

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.479

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7367

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.755

Family

Mg-based Alloy

Matrix Element

Mg · 0.552

Related Tasks

Related computation task IDs (1)

aaaecrbp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-983411

Reference Citation

The crystal structure and related material properties of Lu(Mg4Al3)4 were obtained from the Materials Project database (MP-ID: mp-983411, 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_Lu(Mg4Al3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.11778912
_cell_length_b   9.11778912
_cell_length_c   9.11778912
_cell_angle_alpha   109.47122063
_cell_angle_beta   109.47122063
_cell_angle_gamma   109.47122063
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu(Mg4Al3)4
_chemical_formula_sum   'Lu1 Mg16 Al12'
_cell_volume   583.50789814
_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
  Lu  Lu0  1  0.00000000  0.00000000  0.00000000  1.0
  Mg  Mg1  1  0.00000000  0.35492200  0.00000000  1.0
  Mg  Mg2  1  0.35492200  0.00000000  0.00000000  1.0
  Mg  Mg3  1  0.60321400  0.31876100  0.00000000  1.0
  Mg  Mg4  1  0.31876100  0.60321400  0.00000000  1.0
  Mg  Mg5  1  0.39678600  0.39678600  0.71554700  1.0
  Mg  Mg6  1  0.28445300  0.68123900  0.68123900  1.0
  Mg  Mg7  1  0.68123900  0.28445300  0.68123900  1.0
  Mg  Mg8  1  0.64507800  0.64507800  0.64507800  1.0
  Mg  Mg9  1  0.00000000  0.31876100  0.60321400  1.0
  Mg  Mg10  1  0.31876100  0.00000000  0.60321400  1.0
  Mg  Mg11  1  0.39678600  0.71554700  0.39678600  1.0
  Mg  Mg12  1  0.71554700  0.39678600  0.39678600  1.0
  Mg  Mg13  1  0.00000000  0.00000000  0.35492200  1.0
  Mg  Mg14  1  0.60321400  0.00000000  0.31876100  1.0
  Mg  Mg15  1  0.00000000  0.60321400  0.31876100  1.0
  Mg  Mg16  1  0.68123900  0.68123900  0.28445300  1.0
  Al  Al17  1  0.81398100  0.63334800  0.00000000  1.0
  Al  Al18  1  0.63334800  0.81398100  0.00000000  1.0
  Al  Al19  1  0.18601900  0.18601900  0.81936700  1.0
  Al  Al20  1  0.00000000  0.63334800  0.81398100  1.0
  Al  Al21  1  0.63334800  0.00000000  0.81398100  1.0
  Al  Al22  1  0.81398100  0.00000000  0.63334800  1.0
  Al  Al23  1  0.00000000  0.81398100  0.63334800  1.0
  Al  Al24  1  0.36665200  0.18063300  0.36665200  1.0
  Al  Al25  1  0.18063300  0.36665200  0.36665200  1.0
  Al  Al26  1  0.18601900  0.81936700  0.18601900  1.0
  Al  Al27  1  0.81936700  0.18601900  0.18601900  1.0
  Al  Al28  1  0.36665200  0.36665200  0.18063300  1.0

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