Li3Pd4Pt

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201147 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Li3Pd4Pt

MP-ID

mp-3201147

Elements

Sites

Density

9.4734

g/cm³

Volume

112.46

Å³

Cell a

5.3778

Cell b

5.4499

Cell c

5.4499

α Angle

60.11

β Angle

59.67

γ Angle

59.67

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
19.97	4.4458	22.9	(0,1,0)
19.97	4.4458	22.9	(0,0,1)
20.33	4.3674	100.0	(1,0,0)
23.22	3.8309	16.1	(0,1,1)
32.81	2.7294	6.8	(0,1,-1)
33.33	2.6886	6.5	(2,1,1)
38.74	2.3246	19.2	(1,2,0)
38.74	2.3246	19.2	(1,0,2)
38.78	2.3219	19.2	(1,2,2)
38.93	2.3133	4.3	(0,2,1)
38.93	2.3133	4.3	(0,1,2)
38.98	2.3105	8.5	(2,2,1)
39.33	2.2908	8.3	(2,1,0)
40.58	2.2229	44.7	(0,2,0)
40.58	2.2229	44.7	(0,0,2)
40.68	2.2180	44.5	(2,2,2)
41.35	2.1837	42.4	(2,0,0)
47.47	1.9154	28.5	(0,2,2)
47.47	1.9154	56.9	(2,2,0)
51.63	1.7703	3.8	(0,2,-1)
51.74	1.7667	1.9	(2,3,2)
51.74	1.7667	1.9	(2,2,3)
52.10	1.7553	8.2	(1,-2,0)
52.10	1.7553	8.2	(1,0,-2)

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Energy Properties

Formation Energy/atom

-0.43532

eV/atom

Energy/atom

-19.24652

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.2465

eV/atom

Volume/atom

14.06

Å³

c/a Ratio

1.0134

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

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

0.9743

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1005

J/mol·K

Ω Parameter

0.1177

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.967%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5989

smaller = more stable mixing

VEC

6.625

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-92.145

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

Pd-rich Multi-Component

Matrix Element

Pd · 0.500

Related Tasks

Related computation task IDs (1)

aaahadlb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201147

Reference Citation

The crystal structure and related material properties of Li3Pd4Pt were obtained from the Materials Project database (MP-ID: mp-3201147, 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_Li3Pd4Pt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.37783750
_cell_length_b   5.44986552
_cell_length_c   5.44986495
_cell_angle_alpha   60.10777709
_cell_angle_beta   59.66530093
_cell_angle_gamma   59.66530482
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Pd4Pt
_chemical_formula_sum   'Li3 Pd4 Pt1'
_cell_volume   112.45981535
_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  0.50000000  0.00000000  0.50000000  1.0
  Li  Li2  1  0.50000000  0.50000000  0.00000000  1.0
  Pd  Pd3  1  0.00000000  0.00000000  0.50000000  1.0
  Pd  Pd4  1  0.00000000  0.50000000  0.50000000  1.0
  Pd  Pd5  1  0.00000000  0.50000000  0.00000000  1.0
  Pd  Pd6  1  0.50000000  0.00000000  0.00000000  1.0
  Pt  Pt7  1  0.00000000  0.00000000  0.00000000  1.0

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