TiPdPt4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201658 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

TiPdPt4

MP-ID

mp-3201658

Elements

Sites

Density

17.1175

g/cm³

Volume

90.67

Å³

Cell a

6.1934

Cell b

6.1934

Cell c

3.9648

α Angle

90.00

β Angle

90.00

γ Angle

143.40

Space Group

Amm2

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
15.07	5.8803	3.1	(1,-1,0)
22.42	3.9648	6.4	(0,0,1)
24.10	3.6923	3.5	(1,0,0)
27.13	3.2874	2.2	(1,-1,1)
30.40	2.9401	1.8	(2,-2,0)
32.43	2.7609	2.7	(2,-1,0)
32.43	2.7609	2.7	(1,-2,0)
33.15	2.7021	3.6	(1,0,1)
38.10	2.3616	1.3	(2,-2,1)
39.79	2.2657	100.0	(2,-1,1)
45.77	1.9824	16.9	(0,0,2)
46.32	1.9601	16.0	(3,-3,0)
46.72	1.9445	16.0	(1,1,0)
52.05	1.7571	1.6	(3,-3,1)
52.41	1.7458	1.5	(1,1,1)
57.21	1.6103	1.2	(2,-1,2)
57.21	1.6103	1.2	(1,-2,2)
67.16	1.3938	10.6	(3,-3,2)
67.47	1.3882	10.7	(1,1,2)
67.90	1.3804	5.1	(4,-2,0)
67.90	1.3804	5.1	(2,-4,0)
80.59	1.1921	13.0	(2,-1,3)
81.39	1.1823	6.1	(5,-4,1)
81.39	1.1823	6.1	(4,-5,1)

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Energy Properties

Formation Energy/atom

-0.65464

eV/atom

Energy/atom

-40.96282

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-40.9628

eV/atom

Volume/atom

15.11

Å³

c/a Ratio

0.6402

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 · 0.667

Element Family

5d-TM

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

0.3973

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

2.296%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2714

smaller = more stable mixing

VEC

9.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-36.111

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.626

Family

Pt-rich Multi-Component

Matrix Element

Pt · 0.667

Related Tasks

Related computation task IDs (1)

aaahaees

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201658

Reference Citation

The crystal structure and related material properties of TiPdPt4 were obtained from the Materials Project database (MP-ID: mp-3201658, 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_TiPdPt4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.19342533
_cell_length_b   6.19342455
_cell_length_c   3.96479925
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   143.40456028
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiPdPt4
_chemical_formula_sum   'Ti1 Pd1 Pt4'
_cell_volume   90.66642743
_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  0.00169870  0.99830130  0.00000000  1.0
  Pd  Pd1  1  0.33952454  0.66047346  0.00000000  1.0
  Pt  Pt2  1  0.65936759  0.34063041  0.00000000  1.0
  Pt  Pt3  1  0.83553054  0.16446746  0.49999900  1.0
  Pt  Pt4  1  0.49913407  0.50086393  0.49999900  1.0
  Pt  Pt5  1  0.16473956  0.83525844  0.49999900  1.0

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