LiPd3Pt4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202770 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

LiPd3Pt4

MP-ID

mp-3202770

Elements

Sites

Density

15.6070

g/cm³

Volume

117.73

Å³

Cell a

5.5278

Cell b

5.4753

Cell c

5.4753

α Angle

60.00

β Angle

60.31

γ Angle

60.31

Space Group

R-3m

Point Group

-3m

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
19.58	4.5347	47.1	(1,0,0)
19.83	4.4776	8.4	(0,1,0)
22.86	3.8899	4.0	(1,0,1)
22.86	3.8899	2.0	(1,1,0)
32.40	2.7637	2.4	(1,0,-1)
32.71	2.7376	2.4	(1,2,1)
38.13	2.3599	1.0	(1,-1,-1)
38.41	2.3437	2.0	(0,2,1)
38.41	2.3437	1.0	(2,2,1)
38.55	2.3357	18.0	(1,2,2)
38.55	2.3357	9.0	(1,2,0)
39.75	2.2674	51.9	(2,0,0)
40.28	2.2388	50.0	(0,2,0)
40.28	2.2388	100.0	(2,2,2)
46.70	1.9449	65.7	(2,0,2)
46.70	1.9449	32.8	(2,2,0)
51.10	1.7875	4.1	(1,-2,0)
51.10	1.7875	8.3	(3,2,2)
51.43	1.7769	1.3	(1,3,1)
61.33	1.5116	2.4	(3,0,0)
61.72	1.5030	4.8	(1,-2,-2)
61.72	1.5030	2.4	(3,2,0)
67.82	1.3818	10.8	(2,-2,0)
67.82	1.3818	21.6	(4,2,2)

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Energy Properties

Formation Energy/atom

-0.27209

eV/atom

Energy/atom

-34.92446

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-34.9245

eV/atom

Volume/atom

14.72

Å³

c/a Ratio

0.9905

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

Pt · 0.500

Element Family

5d-TM

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

0.2560

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

3.343%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4202

smaller = more stable mixing

VEC

8.875

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-55.784

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8869

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.530

Family

Pt-rich Multi-Component

Matrix Element

Pt · 0.500

Related Tasks

Related computation task IDs (1)

aaahafvm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202770

Reference Citation

The crystal structure and related material properties of LiPd3Pt4 were obtained from the Materials Project database (MP-ID: mp-3202770, 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_LiPd3Pt4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52781187
_cell_length_b   5.47528583
_cell_length_c   5.47528586
_cell_angle_alpha   59.99999980
_cell_angle_beta   60.31383340
_cell_angle_gamma   60.31384506
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiPd3Pt4
_chemical_formula_sum   'Li1 Pd3 Pt4'
_cell_volume   117.73234563
_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  0.00000000  0.00000000  0.00000000  1.0
  Pd  Pd1  1  0.00000000  0.00000000  0.50000000  1.0
  Pd  Pd2  1  0.00000000  0.50000000  0.50000000  1.0
  Pd  Pd3  1  0.00000000  0.50000000  0.00000000  1.0
  Pt  Pt4  1  0.50000000  0.50000000  0.50000000  1.0
  Pt  Pt5  1  0.50000000  0.00000000  0.50000000  1.0
  Pt  Pt6  1  0.50000000  0.50000000  0.00000000  1.0
  Pt  Pt7  1  0.50000000  0.00000000  0.00000000  1.0

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