TiPd3Pt5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3200733 · Space group: Fmm2 (#42)

Materials Project API

Basic Information

Formula

TiPd3Pt5

MP-ID

mp-3200733

Elements

Sites

Density

16.4682

g/cm³

Volume

135.37

Å³

Cell a

6.1988

Cell b

6.1988

Cell c

6.2190

α Angle

95.65

β Angle

95.65

γ Angle

143.38

Space Group

Fmm2

Point Group

mm2

Crystal System

Orthorhombic

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
15.00	5.9063	11.7	(0,0,1)
15.05	5.8849	2.7	(1,-1,0)
30.27	2.9531	4.5	(0,0,2)
30.38	2.9425	1.5	(2,-2,0)
33.24	2.6954	3.1	(1,0,-2)
33.29	2.6913	10.6	(2,-1,-1)
39.85	2.2623	100.0	(2,-1,-2)
39.85	2.2623	33.3	(2,-1,1)
46.11	1.9688	21.9	(0,0,3)
46.28	1.9616	21.7	(3,-3,0)
46.64	1.9474	21.4	(1,1,-1)
48.93	1.8617	1.3	(3,-3,1)
49.27	1.8494	1.3	(1,1,-2)
50.84	1.7959	1.2	(2,-1,-3)
56.30	1.6340	1.7	(3,-3,2)
64.72	1.4403	2.9	(2,-1,-4)
67.39	1.3896	14.0	(3,-3,3)
67.67	1.3845	7.0	(1,1,-4)
67.67	1.3845	7.0	(1,1,2)
67.81	1.3820	13.9	(4,-2,-1)
76.03	1.2517	1.1	(4,-2,-3)
77.40	1.2330	1.1	(5,-4,-1)
77.93	1.2259	1.0	(3,0,-2)
81.12	1.1856	8.3	(2,-1,-5)

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Energy Properties

Formation Energy/atom

-0.45716

eV/atom

Energy/atom

-38.15246

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-38.1525

eV/atom

Volume/atom

15.04

Å³

c/a Ratio

1.0033

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

Pt · 0.556

Element Family

5d-TM

Solute Fraction

0.444

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9369

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.7893

J/mol·K

Ω Parameter

0.4511

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

2.081%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2261

smaller = more stable mixing

VEC

9.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-33.827

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8528

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.563

Family

Pt-rich Multi-Component

Matrix Element

Pt · 0.556

Related Tasks

Related computation task IDs (1)

aaahacvd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3200733

Reference Citation

The crystal structure and related material properties of TiPd3Pt5 were obtained from the Materials Project database (MP-ID: mp-3200733, 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_TiPd3Pt5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.19876514
_cell_length_b   6.19876535
_cell_length_c   6.21900420
_cell_angle_alpha   95.64543075
_cell_angle_beta   95.64543242
_cell_angle_gamma   143.38041982
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiPd3Pt5
_chemical_formula_sum   'Ti1 Pd3 Pt5'
_cell_volume   135.37293981
_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
  Ti  Ti0  1  0.00201566  0.00201566  0.00403132  1.0
  Pd  Pd1  1  0.33552717  0.66309015  0.99861733  1.0
  Pd  Pd2  1  0.66309015  0.33552717  0.99861733  1.0
  Pd  Pd3  1  0.33761390  0.33761390  0.67522780  1.0
  Pt  Pt4  1  0.67138644  0.99962747  0.67101391  1.0
  Pt  Pt5  1  0.99962747  0.67138644  0.67101391  1.0
  Pt  Pt6  1  0.00023368  0.32926167  0.32949535  1.0
  Pt  Pt7  1  0.32926167  0.00023368  0.32949535  1.0
  Pt  Pt8  1  0.66124385  0.66124385  0.32248770  1.0

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