Li4Al3Cd

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202891 · Space group: R3m (#160)

Materials Project API

Basic Information

Formula

Li4Al3Cd

MP-ID

mp-3202891

Elements

Sites

Density

2.8176

g/cm³

Volume

130.32

Å³

Cell a

7.8419

Cell b

7.8419

Cell c

7.8419

α Angle

33.43

β Angle

33.43

γ Angle

33.43

Space Group

R3m

Point Group

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

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
11.96	7.3969	90.5	(1,1,1)
23.12	3.8470	21.3	(0,1,0)
23.12	3.8470	42.6	(1,0,0)
24.06	3.6985	49.5	(2,2,2)
24.16	3.6844	50.0	(1,0,1)
24.16	3.6844	100.0	(1,1,0)
27.94	3.1938	27.1	(1,2,1)
27.94	3.1938	13.5	(2,1,1)
30.49	2.9322	11.1	(2,1,2)
30.49	2.9322	22.2	(2,2,1)
36.44	2.4656	6.3	(3,3,3)
36.50	2.4615	14.0	(2,3,2)
36.50	2.4615	7.0	(3,2,2)
39.86	2.2616	62.9	(3,2,3)
39.86	2.2616	31.4	(3,3,2)
39.98	2.2552	31.2	(0,1,-1)
39.98	2.2552	31.2	(1,-1,0)
39.98	2.2552	31.2	(1,0,-1)
41.88	2.1572	4.5	(1,0,2)
41.88	2.1572	13.4	(2,0,1)
41.88	2.1572	4.5	(0,1,2)
41.88	2.1572	4.5	(2,1,0)
46.69	1.9455	3.2	(1,-1,1)
46.69	1.9455	6.5	(1,1,-1)

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Energy Properties

Formation Energy/atom

-0.23985

eV/atom

Energy/atom

-6.47087

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-6.4709

eV/atom

Volume/atom

16.29

Å³

c/a Ratio

1.0000

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

Li · 0.500

Element Family

Alkali-AlkEarth

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9743

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1005

J/mol·K

Ω Parameter

0.3765

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

2.877%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3259

smaller = more stable mixing

VEC

3.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.009

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8869

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.510

Family

Li-rich Multi-Component

Matrix Element

Li · 0.500

Related Tasks

Related computation task IDs (1)

aaahagad

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202891

Reference Citation

The crystal structure and related material properties of Li4Al3Cd were obtained from the Materials Project database (MP-ID: mp-3202891, 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_Li4Al3Cd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.84189479
_cell_length_b   7.84189581
_cell_length_c   7.84189611
_cell_angle_alpha   33.42640749
_cell_angle_beta   33.42639133
_cell_angle_gamma   33.42640458
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Al3Cd
_chemical_formula_sum   'Li4 Al3 Cd1'
_cell_volume   130.31779058
_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  0.12484306  0.12484306  0.12484306  1.0
  Li  Li1  1  0.62599983  0.62599983  0.62599983  1.0
  Li  Li2  1  0.00039549  0.00039549  0.00039549  1.0
  Li  Li3  1  0.49873179  0.49873179  0.49873179  1.0
  Al  Al4  1  0.87409785  0.87409785  0.87409785  1.0
  Al  Al5  1  0.75160645  0.75160645  0.75160645  1.0
  Al  Al6  1  0.24914860  0.24914860  0.24914860  1.0
  Cd  Cd7  1  0.37517892  0.37517892  0.37517892  1.0

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