Ti(PdPt)4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201118 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Ti(PdPt)4

MP-ID

mp-3201118

Elements

Sites

Density

15.4160

g/cm³

Volume

135.06

Å³

Cell a

6.1784

Cell b

6.1784

Cell c

6.2191

α Angle

95.51

β Angle

95.86

γ Angle

143.19

Space Group

Point Group

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
15.00	5.9052	19.8	(0,0,1)
15.11	5.8623	3.7	(1,-1,0)
21.32	4.1674	2.5	(1,-1,-1)
25.20	3.5335	3.2	(0,1,0)
30.27	2.9526	6.7	(0,0,2)
30.50	2.9312	1.8	(2,-2,0)
33.20	2.6983	1.1	(0,1,1)
33.20	2.6983	1.1	(1,0,-2)
33.24	2.6954	1.8	(1,0,1)
33.31	2.6901	4.5	(1,-2,0)
33.31	2.6901	4.5	(2,-1,-1)
33.34	2.6872	7.6	(1,-2,1)
39.83	2.2631	50.2	(1,-2,-1)
39.83	2.2631	50.2	(2,-1,-2)
39.93	2.2580	100.0	(2,-1,1)
46.11	1.9684	32.9	(0,0,3)
46.47	1.9541	32.3	(3,-3,0)
46.56	1.9508	32.4	(1,1,-1)
49.16	1.8533	1.3	(3,-3,1)
49.19	1.8523	1.1	(1,1,0)
49.19	1.8523	1.1	(1,1,-2)
50.94	1.7928	1.7	(2,-1,2)
56.37	1.6321	1.4	(3,-3,-2)
56.54	1.6276	2.5	(1,1,1)

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Energy Properties

Formation Energy/atom

-0.44026

eV/atom

Energy/atom

-34.96587

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-34.9659

eV/atom

Volume/atom

15.01

Å³

c/a Ratio

1.0066

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 · 0.444

Element Family

4d-TM

Solute Fraction

0.556

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9650

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0227

J/mol·K

Ω Parameter

0.4491

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

2.145%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2232

smaller = more stable mixing

VEC

9.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-34.568

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8783

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.514

Family

Pd-rich Multi-Component

Matrix Element

Pd · 0.444

Related Tasks

Related computation task IDs (1)

aaahadjy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201118

Reference Citation

The crystal structure and related material properties of Ti(PdPt)4 were obtained from the Materials Project database (MP-ID: mp-3201118, 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_Ti(PdPt)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.17840133
_cell_length_b   6.17840150
_cell_length_c   6.21907003
_cell_angle_alpha   95.50818057
_cell_angle_beta   95.85940831
_cell_angle_gamma   143.18939297
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti(PdPt)4
_chemical_formula_sum   'Ti1 Pd4 Pt4'
_cell_volume   135.06284809
_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  0.00481824  0.00202409  0.00684233  1.0
  Pd  Pd1  1  0.33453586  0.66257725  0.99711311  1.0
  Pd  Pd2  1  0.66308094  0.33479643  0.99787737  1.0
  Pd  Pd3  1  0.33655317  0.33823573  0.67478890  1.0
  Pd  Pd4  1  0.67019927  0.99954107  0.66974134  1.0
  Pt  Pt5  1  0.99912572  0.67222889  0.67135462  1.0
  Pt  Pt6  1  0.00010752  0.32858635  0.32869387  1.0
  Pt  Pt7  1  0.33045538  0.00027673  0.33073111  1.0
  Pt  Pt8  1  0.66112390  0.66173445  0.32285835  1.0

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