LiPd4Pt3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202451 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

LiPd4Pt3

MP-ID

mp-3202451

Elements

Sites

Density

14.3941

g/cm³

Volume

117.42

Å³

Cell a

5.4810

Cell b

5.5232

Cell c

5.4789

α Angle

59.92

β Angle

59.99

γ Angle

60.25

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
19.66	4.5158	35.9	(0,1,0)
19.80	4.4841	20.3	(1,0,0)
22.81	3.8989	7.3	(0,1,1)
32.59	2.7473	3.0	(0,1,-1)
32.68	2.7405	3.0	(2,1,1)
38.31	2.3494	1.9	(1,-1,1)
38.31	2.3494	1.9	(1,2,0)
38.33	2.3485	3.9	(1,-1,-1)
38.48	2.3393	6.9	(0,1,2)
38.54	2.3360	13.7	(2,1,0)
38.54	2.3358	3.8	(1,0,2)
39.93	2.2579	51.0	(0,2,0)
40.22	2.2421	100.0	(2,0,0)
40.38	2.2338	49.5	(0,0,2)
46.59	1.9494	32.9	(0,2,2)
46.82	1.9402	32.4	(2,0,2)
46.82	1.9402	32.4	(2,2,0)
50.89	1.7943	1.7	(1,-2,0)
51.07	1.7883	6.3	(2,-1,0)
51.37	1.7788	1.7	(3,1,1)
51.38	1.7785	3.1	(0,1,-2)
51.45	1.7762	1.7	(1,0,-2)
52.51	1.7426	1.6	(2,-1,1)
52.88	1.7315	1.6	(2,1,-1)

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Energy Properties

Formation Energy/atom

-0.24880

eV/atom

Energy/atom

-31.33525

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.3353

eV/atom

Volume/atom

14.68

Å³

c/a Ratio

0.9996

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0087

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000070

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

0.2523

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

3.415%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4165

smaller = more stable mixing

VEC

8.875

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-55.739

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)

aaahafjf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202451

Reference Citation

The crystal structure and related material properties of LiPd4Pt3 were obtained from the Materials Project database (MP-ID: mp-3202451, 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_LiPd4Pt3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.48099772
_cell_length_b   5.52321149
_cell_length_c   5.47885821
_cell_angle_alpha   59.92498074
_cell_angle_beta   59.98708267
_cell_angle_gamma   60.25250926
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiPd4Pt3
_chemical_formula_sum   'Li1 Pd4 Pt3'
_cell_volume   117.42430127
_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  0.49999900  0.00000000  0.00000000  1.0
  Pd  Pd2  1  0.00000000  0.50000100  0.50000100  1.0
  Pd  Pd3  1  0.00000000  0.00000000  0.49999900  1.0
  Pd  Pd4  1  0.50000100  0.00000000  0.50000100  1.0
  Pt  Pt5  1  0.50000100  0.50000100  0.00000000  1.0
  Pt  Pt6  1  0.00000000  0.49999900  0.00000000  1.0
  Pt  Pt7  1  0.50000100  0.50000100  0.50000100  1.0

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