LiFePd2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-973979 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

LiFePd2

MP-ID

mp-973979

Elements

Sites

Density

8.5150

g/cm³

Volume

53.75

Å³

Cell a

4.2361

Cell b

4.2361

Cell c

4.2361

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

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 10)

2θ	d (Å)	I	hkl
25.76	3.4588	10.0	(1,1,1)
29.83	2.9954	39.7	(1,1,0)
42.69	2.1181	100.0	(2,1,1)
50.53	1.8063	4.2	(2,2,1)
52.95	1.7294	10.6	(2,2,2)
61.96	1.4977	16.0	(2,2,0)
68.24	1.3744	1.6	(3,2,2)
70.27	1.3396	13.6	(3,2,1)
78.16	1.2229	31.7	(3,3,2)
83.93	1.1529	1.1	(3,3,3)

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Energy Properties

Formation Energy/atom

-0.24240

eV/atom

Energy/atom

-5.42707

eV/atom

Energy above Hull

0.0125

eV/atom

Uncorrected Energy

-15.9599

eV/atom

Volume/atom

13.44

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9034

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.072620

μB/Å³

Elastic Properties

K_VRH

119.616

GPa

G_VRH

34.793

GPa

Young's Modulus E

95.153

GPa

Poisson Ratio ν

0.367

Pugh Ratio K/G

3.438

Vickers Hardness Est.

0.761

GPa

Ductility

Brittle

Anisotropy

3.929

Lame λ

96.421

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

0.2914

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.700%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4983

smaller = more stable mixing

VEC

7.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-43.906

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.460

Family

Pd-rich Multi-Component

Matrix Element

Pd · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

3.9290

Homogeneous Poisson ν

0.3670

Debye Temperature

285.2

Sound Velocity

2,278.1

m/s

Homogeneity

0.3670

Related Tasks

Related computation task IDs (2)

aaacdlgv aaaehequ

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-973979

Reference Citation

The crystal structure and related material properties of LiFePd2 were obtained from the Materials Project database (MP-ID: mp-973979, 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_LiFePd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.23610667
_cell_length_b   4.23610667
_cell_length_c   4.23610667
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFePd2
_chemical_formula_sum   'Li1 Fe1 Pd2'
_cell_volume   53.75089054
_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
  Fe  Fe1  1  0.00000000  -0.00000000  0.00000000  1.0
  Pd  Pd2  1  0.75000000  0.75000000  0.75000000  1.0
  Pd  Pd3  1  0.25000000  0.25000000  0.25000000  1.0

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