FePdPt4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201095 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

FePdPt4

MP-ID

mp-3201095

Elements

Sites

Density

17.5732

g/cm³

Volume

89.07

Å³

Cell a

6.1375

Cell b

6.1375

Cell c

3.9359

α Angle

90.00

β Angle

90.00

γ Angle

143.08

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
15.22	5.8216	2.6	(1,-1,0)
22.59	3.9359	5.6	(0,0,1)
24.14	3.6871	2.9	(1,0,0)
27.35	3.2606	1.9	(1,-1,1)
30.72	2.9108	1.6	(2,-2,0)
32.60	2.7465	4.7	(2,-1,0)
33.30	2.6909	1.5	(0,1,1)
33.30	2.6909	1.5	(1,0,1)
40.03	2.2523	100.0	(2,-1,1)
46.13	1.9680	16.8	(0,0,2)
46.74	1.9436	16.2	(1,1,0)
46.82	1.9405	15.8	(3,-3,0)
52.51	1.7427	1.3	(1,1,1)
52.58	1.7405	1.4	(3,-3,1)
57.62	1.5997	1.0	(1,-2,2)
57.62	1.5997	1.0	(2,-1,2)
65.48	1.4254	1.1	(4,-3,1)
67.76	1.3829	10.7	(1,1,2)
67.82	1.3818	10.5	(3,-3,2)
68.30	1.3733	5.1	(2,-4,0)
68.30	1.3733	5.1	(4,-2,0)
81.26	1.1838	13.0	(2,-1,3)
82.16	1.1732	12.6	(3,0,1)
82.28	1.1718	6.0	(4,-5,1)

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Energy Properties

Formation Energy/atom

-0.22779

eV/atom

Energy/atom

-40.78191

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-40.7819

eV/atom

Volume/atom

14.84

Å³

c/a Ratio

0.6413

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.2275

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.058690

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

1.2770

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

3.481%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1644

smaller = more stable mixing

VEC

9.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.111

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.586

Family

Pt-rich Multi-Component

Matrix Element

Pt · 0.667

Related Tasks

Related computation task IDs (1)

aaahadjb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201095

Reference Citation

The crystal structure and related material properties of FePdPt4 were obtained from the Materials Project database (MP-ID: mp-3201095, 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_FePdPt4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.13749497
_cell_length_b   6.13749551
_cell_length_c   3.93591702
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   143.07590362
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FePdPt4
_chemical_formula_sum   'Fe1 Pd1 Pt4'
_cell_volume   89.06903373
_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
  Fe  Fe0  1  0.99876924  0.00123076  0.00000000  1.0
  Pd  Pd1  1  0.66090667  0.33909533  0.00000000  1.0
  Pt  Pt2  1  0.33969989  0.66030211  0.00000000  1.0
  Pt  Pt3  1  0.83586711  0.16413489  0.50000100  1.0
  Pt  Pt4  1  0.50069148  0.49931052  0.50000100  1.0
  Pt  Pt5  1  0.16407060  0.83593140  0.50000100  1.0

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