Li2GaPd

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-3201 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

Li2GaPd

MP-ID

mp-3201

Elements

Sites

Density

5.7542

g/cm³

Volume

54.84

Å³

Cell a

4.2645

Cell b

4.2645

Cell c

4.2645

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 21)

2θ	d (Å)	I	hkl
25.58	3.4819	100.0	(1,0,0)
29.63	3.0154	1.4	(1,1,0)
29.63	3.0154	2.7	(1,0,1)
42.39	2.1322	76.8	(2,1,1)
42.39	2.1322	15.4	(1,1,2)
50.17	1.8184	11.6	(2,2,1)
50.17	1.8184	27.1	(1,1,-1)
50.17	1.8184	7.7	(1,0,2)
61.50	1.5077	5.0	(2,2,0)
61.50	1.5077	9.9	(2,0,2)
67.72	1.3836	3.1	(1,3,1)
67.72	1.3836	9.2	(3,1,1)
67.72	1.3836	4.6	(1,0,-2)
67.72	1.3836	1.5	(1,1,3)
77.55	1.2310	7.4	(3,3,2)
77.55	1.2310	17.3	(3,0,1)
77.55	1.2310	4.9	(1,0,3)
83.25	1.1606	2.6	(3,3,1)
83.25	1.1606	1.7	(2,2,-1)
83.25	1.1606	3.5	(3,0,0)
83.25	1.1606	6.1	(2,-1,2)

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Energy Properties

Formation Energy/atom

-0.55643

eV/atom

Energy/atom

-10.35059

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.3506

eV/atom

Volume/atom

13.71

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

67.604

GPa

G_VRH

26.290

GPa

Young's Modulus E

69.819

GPa

Poisson Ratio ν

0.328

Pugh Ratio K/G

2.571

Vickers Hardness Est.

1.484

GPa

Ductility

Brittle

Anisotropy

4.848

Lame λ

50.077

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

0.0924

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.577%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5307

smaller = more stable mixing

VEC

3.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-71.043

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

4.8480

Homogeneous Poisson ν

0.3280

Debye Temperature

298.0

Sound Velocity

2,396.1

m/s

Homogeneity

0.3280

Related Tasks

Related computation task IDs (5)

aaadmwgg aaadrgrg aaaehbdn aaaeutpu aaafjjuz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201

Reference Citation

The crystal structure and related material properties of Li2GaPd were obtained from the Materials Project database (MP-ID: mp-3201, 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_Li2GaPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.26446109
_cell_length_b   4.26446116
_cell_length_c   4.26446001
_cell_angle_alpha   60.00000105
_cell_angle_beta   60.00000056
_cell_angle_gamma   59.99999182
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2GaPd
_chemical_formula_sum   'Li2 Ga1 Pd1'
_cell_volume   54.83746193
_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  0.50000000  0.50000000  0.50000000  1.0
  Li  Li1  1  0.25000000  0.25000000  0.25000000  1.0
  Ga  Ga2  1  0.75000000  0.75000000  0.75000000  1.0
  Pd  Pd3  1  -0.00000000  0.00000000  0.00000000  1.0

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