Hf(PdPt3)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3203258 · Space group: Fmmm (#69)

Materials Project API

Basic Information

Formula

Hf(PdPt3)2

MP-ID

mp-3203258

Elements

Sites

Density

18.5356

g/cm³

Volume

139.92

Å³

Cell a

6.2197

Cell b

6.2197

Cell c

6.3256

α Angle

95.68

β Angle

95.68

γ Angle

143.00

Space Group

Fmmm

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
14.74	6.0099	3.7	(0,0,1)
29.73	3.0049	1.4	(0,0,2)
33.01	2.7138	1.6	(1,-2,1)
33.01	2.7138	1.6	(2,-1,-1)
39.40	2.2872	100.0	(2,-1,-2)
39.40	2.2872	33.3	(2,-1,1)
45.27	2.0033	22.5	(0,0,3)
45.99	1.9736	21.6	(1,1,-1)
46.17	1.9661	21.3	(3,-3,0)
66.51	1.4059	7.2	(1,1,-4)
66.51	1.4059	7.2	(1,1,2)
66.65	1.4032	14.3	(3,-3,3)
67.21	1.3929	7.0	(2,-4,1)
67.21	1.3929	7.0	(4,-2,-1)
79.61	1.2043	8.7	(2,-1,-5)
79.61	1.2043	4.4	(1,-2,-4)
79.61	1.2043	4.4	(2,-1,4)
80.65	1.1913	8.5	(3,0,-3)
80.65	1.1913	8.5	(3,0,0)
80.92	1.1880	12.6	(5,-4,-2)
80.92	1.1880	4.2	(5,-4,1)
84.77	1.1436	7.6	(4,-2,-4)
84.77	1.1436	3.8	(2,-4,-2)
84.77	1.1436	3.8	(4,-2,2)

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Energy Properties

Formation Energy/atom

-0.56680

eV/atom

Energy/atom

-45.01109

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-45.0111

eV/atom

Volume/atom

15.55

Å³

c/a Ratio

1.0170

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

0.8487

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0560

J/mol·K

Ω Parameter

0.4362

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.613%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3035

smaller = more stable mixing

VEC

9.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-33.086

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7725

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.632

Family

Pt-rich Multi-Component

Matrix Element

Pt · 0.667

Related Tasks

Related computation task IDs (1)

aaahagog

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3203258

Reference Citation

The crystal structure and related material properties of Hf(PdPt3)2 were obtained from the Materials Project database (MP-ID: mp-3203258, 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_Hf(PdPt3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.21968831
_cell_length_b   6.21968869
_cell_length_c   6.32561447
_cell_angle_alpha   95.68180405
_cell_angle_beta   95.68180863
_cell_angle_gamma   142.99856091
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf(PdPt3)2
_chemical_formula_sum   'Hf1 Pd2 Pt6'
_cell_volume   139.91946903
_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
  Hf  Hf0  1  0.00000000  0.00000000  0.00000000  1.0
  Pd  Pd1  1  0.66654660  0.33345140  0.00000000  1.0
  Pd  Pd2  1  0.33345140  0.66654660  1.00000000  1.0
  Pt  Pt3  1  0.66315943  0.66315943  0.32632086  1.0
  Pt  Pt4  1  0.33147770  0.00069740  0.33217510  1.0
  Pt  Pt5  1  0.00069740  0.33147770  0.33217510  1.0
  Pt  Pt6  1  0.66852230  0.99930260  0.66782490  1.0
  Pt  Pt7  1  0.99930260  0.66852230  0.66782490  1.0
  Pt  Pt8  1  0.33683957  0.33683957  0.67368014  1.0

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