Sr2ZnPd3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201248 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Sr2ZnPd3

MP-ID

mp-3201248

Elements

Sites

Density

7.6031

g/cm³

Volume

122.29

Å³

Cell a

5.4016

Cell b

5.4016

Cell c

5.4016

α Angle

64.43

β Angle

64.43

γ Angle

64.43

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
19.10	4.6460	9.8	(1,0,0)
20.87	4.2568	12.7	(1,1,1)
22.62	3.9307	3.5	(1,1,0)
31.06	2.8797	5.8	(1,0,-1)
31.06	2.8797	11.6	(1,-1,0)
33.32	2.6889	33.3	(2,1,1)
36.72	2.4477	53.1	(1,1,-1)
36.72	2.4477	26.5	(1,-1,1)
37.71	2.3852	100.0	(2,1,0)
38.76	2.3230	49.3	(2,0,0)
38.76	2.3230	24.7	(0,2,0)
39.65	2.2734	39.7	(2,2,1)
42.47	2.1284	20.9	(2,2,2)
46.19	1.9654	14.1	(2,2,0)
48.83	1.8650	1.0	(2,0,-1)
51.19	1.7844	4.0	(3,1,1)
55.25	1.6626	3.3	(2,-1,-1)
56.71	1.6233	7.2	(3,1,0)
56.71	1.6233	7.2	(3,0,1)
59.71	1.5487	16.9	(3,0,0)
59.71	1.5487	8.4	(0,3,0)
60.94	1.5203	2.4	(3,3,2)
61.10	1.5168	14.4	(3,2,0)
61.10	1.5168	7.2	(3,0,2)

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Energy Properties

Formation Energy/atom

-0.61343

eV/atom

Energy/atom

-18.62731

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.6273

eV/atom

Volume/atom

20.38

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 · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

1.3337

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.093%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5593

smaller = more stable mixing

VEC

7.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.697

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.465

Family

Pd-rich Multi-Component

Matrix Element

Pd · 0.500

Related Tasks

Related computation task IDs (1)

aaahadoy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201248

Reference Citation

The crystal structure and related material properties of Sr2ZnPd3 were obtained from the Materials Project database (MP-ID: mp-3201248, 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_Sr2ZnPd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.40159671
_cell_length_b   5.40159669
_cell_length_c   5.40159688
_cell_angle_alpha   64.43399097
_cell_angle_beta   64.43399532
_cell_angle_gamma   64.43399165
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2ZnPd3
_chemical_formula_sum   'Sr2 Zn1 Pd3'
_cell_volume   122.28593249
_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
  Sr  Sr0  1  0.87287613  0.87287613  0.87287613  1.0
  Sr  Sr1  1  0.12712387  0.12712387  0.12712387  1.0
  Zn  Zn2  1  0.50000000  0.50000000  0.50000000  1.0
  Pd  Pd3  1  0.50000000  0.50000000  0.00000000  1.0
  Pd  Pd4  1  0.00000000  0.50000000  0.50000000  1.0
  Pd  Pd5  1  0.50000000  0.00000000  0.50000000  1.0

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