Zr3Pa5(InPd2)4

High-Entropy Materials HEA

MP-ID: mp-3294600 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Zr3Pa5(InPd2)4

MP-ID

mp-3294600

Elements

Sites

Density

10.9819

g/cm³

Volume

414.23

Å³

Cell a

7.5183

Cell b

7.5183

Cell c

7.3284

α Angle

90.00

β Angle

90.00

γ Angle

89.78

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
11.77	7.5182	3.6	(1,0,0)
12.08	7.3284	1.3	(0,0,1)
16.64	5.3265	15.0	(1,1,0)
16.71	5.3059	5.0	(1,-1,0)
16.90	5.2478	15.1	(1,0,1)
20.61	4.3087	2.9	(1,1,1)
20.67	4.2977	7.3	(1,-1,1)
23.67	3.7591	1.9	(2,0,0)
24.29	3.6642	1.3	(0,0,2)
26.47	3.3675	5.5	(2,1,0)
26.55	3.3570	7.0	(2,-1,0)
26.65	3.3447	1.9	(2,0,1)
27.07	3.2938	1.5	(1,0,2)
29.19	3.0599	1.2	(2,1,1)
29.26	3.0521	2.0	(2,-1,1)
29.59	3.0189	18.3	(1,1,2)
29.63	3.0151	8.8	(1,-1,2)
33.65	2.6633	8.3	(2,2,0)
33.79	2.6530	5.9	(2,-2,0)
34.17	2.6239	35.2	(2,0,2)
35.88	2.5031	14.5	(2,2,1)
36.00	2.4945	17.3	(2,-2,1)
36.23	2.4794	92.0	(2,1,2)
36.29	2.4753	100.0	(2,-1,2)

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Energy Properties

Formation Energy/atom

-0.63506

eV/atom

Energy/atom

-36.96143

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-36.9614

eV/atom

Volume/atom

20.71

Å³

c/a Ratio

0.9747

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0178

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000040

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pd · 0.400

Element Family

4d-TM

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3195

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.9707

J/mol·K

Ω Parameter

1.0352

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.264%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3458

smaller = more stable mixing

VEC

6.933

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-16.921

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9519

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflrk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294600

Reference Citation

The crystal structure and related material properties of Zr3Pa5(InPd2)4 were obtained from the Materials Project database (MP-ID: mp-3294600, 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_Zr3Pa5(InPd2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.51827245
_cell_length_b   7.51827245
_cell_length_c   7.32837127
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   89.77771800
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Pa5(InPd2)4
_chemical_formula_sum   'Zr3 Pa5 In4 Pd8'
_cell_volume   414.22882276
_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
  Zr  Zr0  1  0.68856243  0.68491887  0.00000000  1.0
  Zr  Zr1  1  0.18806635  0.81193365  0.50000000  1.0
  Zr  Zr2  1  0.31508113  0.31143757  0.00000000  1.0
  Pa  Pa3  1  0.63504840  0.63913310  0.50000000  1.0
  Pa  Pa4  1  0.81354754  0.18645246  0.50000000  1.0
  Pa  Pa5  1  0.86323501  0.13676499  0.00000000  1.0
  Pa  Pa6  1  0.13857000  0.86143000  0.00000000  1.0
  Pa  Pa7  1  0.36086690  0.36495160  0.50000000  1.0
  In  In8  1  0.00302408  0.50385969  0.24085587  1.0
  In  In9  1  0.49614031  0.99697592  0.75914413  1.0
  In  In10  1  0.49614031  0.99697592  0.24085587  1.0
  In  In11  1  0.00302408  0.50385969  0.75914413  1.0
  Pd  Pd12  1  0.63559921  0.36440079  0.20205972  1.0
  Pd  Pd13  1  0.36426758  0.63573242  0.79850817  1.0
  Pd  Pd14  1  0.86308407  0.86360313  0.70264218  1.0
  Pd  Pd15  1  0.63559921  0.36440079  0.79794028  1.0
  Pd  Pd16  1  0.36426758  0.63573242  0.20149183  1.0
  Pd  Pd17  1  0.13639687  0.13691593  0.29735782  1.0
  Pd  Pd18  1  0.86308407  0.86360313  0.29735782  1.0
  Pd  Pd19  1  0.13639687  0.13691593  0.70264218  1.0

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