LiCuPd2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-862657 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

LiCuPd2

MP-ID

mp-862657

Elements

Sites

Density

8.9478

g/cm³

Volume

52.58

Å³

Cell a

4.2053

Cell b

4.2052

Cell c

4.2052

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

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
25.95	3.4337	19.2	(1,1,1)
25.95	3.4334	19.2	(1,0,0)
25.95	3.4334	19.2	(0,1,0)
25.95	3.4334	19.2	(0,0,1)
30.05	2.9735	64.6	(1,1,0)
30.05	2.9735	64.6	(1,0,1)
30.05	2.9735	64.6	(0,1,1)
43.02	2.1026	100.0	(2,1,1)
43.02	2.1026	100.0	(1,2,1)
43.02	2.1026	100.0	(1,1,2)
43.02	2.1025	100.0	(1,-1,0)
43.02	2.1025	100.0	(1,0,-1)
43.02	2.1025	100.0	(0,1,-1)
50.93	1.7931	2.8	(2,2,1)
50.93	1.7931	2.8	(2,1,2)
50.93	1.7931	2.8	(1,2,2)
50.93	1.7931	2.8	(2,1,0)
50.93	1.7931	2.8	(2,0,1)
50.93	1.7931	2.8	(0,2,1)
50.93	1.7931	2.8	(1,2,0)
50.93	1.7931	2.8	(0,1,2)
50.93	1.7931	2.8	(1,0,2)
50.93	1.7930	2.8	(1,-1,-1)
50.93	1.7930	2.8	(1,-1,1)

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Energy Properties

Formation Energy/atom

-0.28483

eV/atom

Energy/atom

-15.07343

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.0734

eV/atom

Volume/atom

13.15

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

144.978

GPa

G_VRH

37.593

GPa

Young's Modulus E

103.807

GPa

Poisson Ratio ν

0.381

Pugh Ratio K/G

3.857

Vickers Hardness Est.

0.440

GPa

Ductility

Brittle

Anisotropy

3.233

Lame λ

119.916

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pd · 0.500

Element Family

4d-TM

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

0.2152

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.222%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5002

smaller = more stable mixing

VEC

8.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-54.906

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

Pd-rich Multi-Component

Matrix Element

Pd · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

3.2330

Homogeneous Poisson ν

0.3810

Debye Temperature

291.9

Sound Velocity

2,314.2

m/s

Homogeneity

0.3810

Related Tasks

Related computation task IDs (2)

aaachtou aaaeilyx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-862657

Reference Citation

The crystal structure and related material properties of LiCuPd2 were obtained from the Materials Project database (MP-ID: mp-862657, 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_LiCuPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.20525438
_cell_length_b   4.20524217
_cell_length_c   4.20523669
_cell_angle_alpha   59.99629008
_cell_angle_beta   59.99635210
_cell_angle_gamma   59.99634593
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCuPd2
_chemical_formula_sum   'Li1 Cu1 Pd2'
_cell_volume   52.58024234
_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  0.75000078  0.74999525  0.75000542  1.0
  Cu  Cu1  1  0.24999982  0.25000469  0.24999228  1.0
  Pd  Pd2  1  0.00000016  0.00000100  0.00000171  1.0
  Pd  Pd3  1  0.49999924  0.49999806  0.49999959  1.0

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