CrPd4Pt

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202882 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

CrPd4Pt

MP-ID

mp-3202882

Elements

Sites

Density

12.5355

g/cm³

Volume

89.12

Å³

Cell a

6.1442

Cell b

6.1442

Cell c

3.9296

α Angle

90.00

β Angle

90.00

γ Angle

143.08

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
22.63	3.9296	4.3	(0,0,1)
24.11	3.6911	7.8	(1,0,0)
27.37	3.2581	5.1	(1,-1,1)
32.57	2.7495	3.6	(2,-1,0)
38.46	2.3407	2.7	(2,-2,1)
40.02	2.2528	100.0	(2,-1,1)
45.35	1.9998	1.2	(3,-2,0)
46.20	1.9648	16.5	(0,0,2)
46.68	1.9457	16.0	(1,1,0)
46.76	1.9427	15.9	(3,-3,0)
52.48	1.7437	1.0	(1,1,1)
52.55	1.7415	1.0	(3,-3,1)
52.78	1.7344	2.1	(1,0,2)
54.97	1.6705	1.6	(2,0,1)
57.67	1.5986	1.6	(2,-1,2)
62.03	1.4963	1.4	(3,-1,1)
67.78	1.3825	10.3	(1,1,2)
67.84	1.3814	10.2	(3,-3,2)
68.22	1.3748	10.0	(4,-2,0)
81.37	1.1825	12.3	(2,-1,3)
82.08	1.1742	12.1	(3,0,1)
82.19	1.1728	11.9	(5,-4,1)
86.38	1.1264	5.4	(2,-4,2)
86.38	1.1264	5.4	(4,-2,2)

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Energy Properties

Formation Energy/atom

-0.14960

eV/atom

Energy/atom

-26.55008

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.5501

eV/atom

Volume/atom

14.85

Å³

c/a Ratio

0.6396

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.8463

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.031940

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pd · 0.667

Element Family

4d-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

0.9598

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

2.634%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2093

smaller = more stable mixing

VEC

9.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.444

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

Pd-rich Multi-Component

Matrix Element

Pd · 0.667

Related Tasks

Related computation task IDs (1)

aaahafzu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202882

Reference Citation

The crystal structure and related material properties of CrPd4Pt were obtained from the Materials Project database (MP-ID: mp-3202882, 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_CrPd4Pt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.14422278
_cell_length_b   6.14422304
_cell_length_c   3.92955114
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   143.07649994
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrPd4Pt
_chemical_formula_sum   'Cr1 Pd4 Pt1'
_cell_volume   89.11879954
_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
  Cr  Cr0  1  0.00000000  0.00000000  0.00000000  1.0
  Pd  Pd1  1  0.33633579  0.66366421  0.00000000  1.0
  Pd  Pd2  1  0.66366421  0.33633579  0.00000000  1.0
  Pd  Pd3  1  0.83418745  0.16581255  0.50000000  1.0
  Pd  Pd4  1  0.16581255  0.83418745  0.50000000  1.0
  Pt  Pt5  1  0.50000000  0.50000000  0.50000000  1.0

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