TiPd2Pt3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202702 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

TiPd2Pt3

MP-ID

mp-3202702

Elements

Sites

Density

15.5586

g/cm³

Volume

90.29

Å³

Cell a

6.1661

Cell b

6.1661

Cell c

3.9511

α Angle

90.00

β Angle

90.00

γ Angle

143.06

Space Group

Cmmm

Point Group

mmm

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
22.50	3.9511	14.3	(0,0,1)
24.01	3.7060	1.0	(1,0,0)
32.44	2.7599	5.9	(2,-1,0)
32.44	2.7599	5.9	(1,-2,0)
39.84	2.2626	100.0	(2,-1,1)
45.94	1.9756	16.7	(0,0,2)
46.48	1.9536	16.2	(1,1,0)
46.59	1.9495	15.8	(3,-3,0)
52.23	1.7513	3.3	(1,1,1)
52.33	1.7483	3.4	(3,-3,1)
57.36	1.6064	5.1	(2,-1,2)
67.42	1.3891	10.6	(1,1,2)
67.50	1.3876	10.4	(3,-3,2)
67.93	1.3800	5.1	(4,-2,0)
67.93	1.3800	5.1	(2,-4,0)
72.56	1.3028	1.3	(4,-2,1)
72.56	1.3028	1.3	(2,-4,1)
80.87	1.1886	12.8	(2,-1,3)
81.67	1.1790	6.3	(3,0,1)
81.67	1.1790	6.3	(0,3,1)
81.82	1.1772	6.1	(5,-4,1)
81.82	1.1772	6.1	(4,-5,1)
85.91	1.1313	5.5	(4,-2,2)
85.91	1.1313	5.5	(2,-4,2)

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Energy Properties

Formation Energy/atom

-0.63104

eV/atom

Energy/atom

-36.18468

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-36.1847

eV/atom

Volume/atom

15.05

Å³

c/a Ratio

0.6408

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 · 0.500

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

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.4106

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

2.434%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2663

smaller = more stable mixing

VEC

9.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-40.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.518

Family

Pt-rich Multi-Component

Matrix Element

Pt · 0.500

Related Tasks

Related computation task IDs (1)

aaahafsw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202702

Reference Citation

The crystal structure and related material properties of TiPd2Pt3 were obtained from the Materials Project database (MP-ID: mp-3202702, 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_TiPd2Pt3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.16605807
_cell_length_b   6.16605730
_cell_length_c   3.95112725
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   143.05669001
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiPd2Pt3
_chemical_formula_sum   'Ti1 Pd2 Pt3'
_cell_volume   90.28765766
_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  0.00000000  0.00000000  0.00000000  1.0
  Pd  Pd1  1  0.66150456  0.33849344  0.00000000  1.0
  Pd  Pd2  1  0.33849344  0.66150456  0.00000000  1.0
  Pt  Pt3  1  0.83600220  0.16399580  0.49999900  1.0
  Pt  Pt4  1  0.49999900  0.49999900  0.49999900  1.0
  Pt  Pt5  1  0.16399580  0.83600220  0.49999900  1.0

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