Li2AlPd

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-30816 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

Li2AlPd

MP-ID

mp-30816

Elements

Sites

Density

4.4158

g/cm³

Volume

55.39

Å³

Cell a

4.2786

Cell b

4.2786

Cell c

4.2786

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

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 24)

2θ	d (Å)	I	hkl
25.50	3.4935	33.3	(0,0,1)
25.50	3.4935	100.0	(1,0,0)
29.52	3.0255	40.3	(1,1,0)
42.24	2.1393	16.1	(1,1,2)
42.24	2.1393	32.2	(1,0,-1)
42.24	2.1393	48.3	(1,-1,0)
49.99	1.8244	10.3	(1,0,2)
49.99	1.8244	25.7	(1,1,-1)
49.99	1.8244	25.7	(2,1,0)
52.38	1.7467	2.7	(0,0,2)
52.38	1.7467	2.7	(0,2,0)
52.38	1.7467	5.3	(2,2,2)
61.28	1.5127	10.5	(2,0,2)
61.28	1.5127	5.3	(2,2,0)
67.47	1.3882	4.1	(1,1,3)
67.47	1.3882	6.1	(1,0,-2)
67.47	1.3882	10.2	(2,0,-1)
67.47	1.3882	4.1	(3,2,2)
69.47	1.3530	4.5	(2,1,3)
69.47	1.3530	5.6	(2,1,-1)
69.47	1.3530	2.2	(3,1,2)
69.47	1.3530	1.1	(3,2,1)
77.24	1.2351	2.6	(1,0,3)
77.24	1.2351	5.2	(0,1,3)

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Energy Properties

Formation Energy/atom

-0.53186

eV/atom

Energy/atom

-9.14835

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-9.1484

eV/atom

Volume/atom

13.85

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

68.314

GPa

G_VRH

29.042

GPa

Young's Modulus E

76.312

GPa

Poisson Ratio ν

0.314

Pugh Ratio K/G

2.352

Vickers Hardness Est.

2.276

GPa

Ductility

Brittle

Anisotropy

2.568

Lame λ

48.953

GPa

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

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.1329

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.359%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5074

smaller = more stable mixing

VEC

3.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-59.656

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.509

Family

Li-rich Multi-Component

Matrix Element

Li · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

2.5680

Homogeneous Poisson ν

0.3140

Debye Temperature

355.7

Sound Velocity

2,869.6

m/s

Homogeneity

0.3140

Related Tasks

Related computation task IDs (5)

aaadmlyv aaadrmwo aaaegtha aaaeumbn aaafdgvs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30816

Reference Citation

The crystal structure and related material properties of Li2AlPd were obtained from the Materials Project database (MP-ID: mp-30816, 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_Li2AlPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.27862496
_cell_length_b   4.27862538
_cell_length_c   4.27862658
_cell_angle_alpha   60.00000637
_cell_angle_beta   60.00000307
_cell_angle_gamma   60.00000539
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2AlPd
_chemical_formula_sum   'Li2 Al1 Pd1'
_cell_volume   55.38573443
_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  0.25000000  0.25000000  0.25000000  1.0
  Li  Li1  1  0.50000000  0.50000000  0.50000000  1.0
  Al  Al2  1  -0.00000000  -0.00000000  0.00000000  1.0
  Pd  Pd3  1  0.75000000  0.75000000  0.75000000  1.0

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