KSrPd4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202767 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

KSrPd4

MP-ID

mp-3202767

Elements

Sites

Density

7.6067

g/cm³

Volume

120.59

Å³

Cell a

5.5455

Cell b

5.5455

Cell c

5.5455

α Angle

120.00

β Angle

90.00

γ Angle

120.00

Space Group

F-43m

Point Group

-43m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
19.61	4.5279	48.4	(1,-1,0)
22.68	3.9213	3.1	(0,1,0)
32.29	2.7728	20.6	(1,-2,1)
38.06	2.3646	50.0	(1,-2,0)
38.06	2.3646	100.0	(2,-2,1)
39.82	2.2639	87.4	(2,-2,0)
46.31	1.9606	7.0	(0,2,0)
46.31	1.9606	13.9	(2,0,-2)
50.74	1.7992	7.8	(2,-3,1)
50.74	1.7992	3.9	(3,-2,0)
52.16	1.7536	1.1	(2,-3,2)
57.58	1.6009	2.4	(2,-3,0)
57.58	1.6009	4.9	(3,-3,1)
61.43	1.5093	11.8	(1,-3,0)
61.43	1.5093	35.6	(3,-3,0)
67.57	1.3864	29.2	(2,-4,2)
67.57	1.3864	14.6	(4,-2,0)
71.12	1.3256	2.8	(2,-4,1)
71.12	1.3256	5.7	(3,-4,2)
76.88	1.2400	1.0	(1,-4,1)
76.88	1.2400	1.0	(3,-4,3)
76.88	1.2400	1.0	(4,-1,-2)
80.27	1.1960	5.4	(3,-4,0)
80.27	1.1960	10.9	(4,-4,1)

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Energy Properties

Formation Energy/atom

-0.39210

eV/atom

Energy/atom

-19.22639

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.2264

eV/atom

Volume/atom

20.10

Å³

c/a Ratio

1.0000

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 · 0.667

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

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.628%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6210

smaller = more stable mixing

VEC

7.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.546

Family

Pd-rich Multi-Component

Matrix Element

Pd · 0.667

Related Tasks

Related computation task IDs (1)

aaahafvj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202767

Reference Citation

The crystal structure and related material properties of KSrPd4 were obtained from the Materials Project database (MP-ID: mp-3202767, 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_KSrPd4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.54549420
_cell_length_b   5.54549475
_cell_length_c   5.54549420
_cell_angle_alpha   119.99999675
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999675
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KSrPd4
_chemical_formula_sum   'K1 Sr1 Pd4'
_cell_volume   120.58848915
_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
  K  K0  1  0.00000000  0.00000000  0.00000000  1.0
  Sr  Sr1  1  0.75000100  0.50000100  0.25000000  1.0
  Pd  Pd2  1  0.37512640  0.75025380  0.12537921  1.0
  Pd  Pd3  1  0.87462079  0.24974720  0.62487360  1.0
  Pd  Pd4  1  0.37512640  0.24974720  0.62487460  1.0
  Pd  Pd5  1  0.37512640  0.75025380  0.62487460  1.0

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