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ZrInPd2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-977475 · Space group: Fm-3m (#225)

Basic Information

Formula
ZrInPd2
MP-ID
mp-977475
Elements
3
Sites
4
Density
9.7414
g/cm³
Volume
71.40
ų
Cell a
4.6545
Å
Cell b
4.6567
Å
Cell c
4.6565
Å
α Angle
60.04
°
β Angle
60.02
°
γ Angle
60.01
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
Cubic F
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
23.39 3.8036 1.1 (0,1,0)
23.39 3.8035 1.1 (0,0,1)
23.40 3.8009 1.1 (1,1,1)
38.65 2.3297 100.0 (0,1,-1)
38.67 2.3284 99.8 (1,2,1)
38.67 2.3283 99.8 (1,0,-1)
38.67 2.3283 99.8 (1,-1,0)
38.67 2.3282 99.8 (1,1,2)
38.69 2.3273 99.7 (2,1,1)
55.84 1.6465 33.4 (2,2,0)
55.84 1.6464 33.4 (2,0,2)
55.85 1.6462 33.4 (0,2,2)
69.95 1.3448 16.7 (1,3,0)
69.96 1.3448 16.7 (1,1,-2)
69.96 1.3448 16.7 (1,-2,1)
69.96 1.3448 16.7 (1,0,3)
69.98 1.3445 16.6 (0,3,1)
69.98 1.3444 16.6 (0,1,3)
70.01 1.3440 16.6 (2,3,3)
70.01 1.3440 16.6 (2,-1,-1)
70.01 1.3439 16.6 (3,3,2)
70.01 1.3439 16.6 (3,1,0)
70.01 1.3438 16.6 (3,2,3)
70.01 1.3438 16.6 (3,0,1)
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Energy Properties

Formation Energy/atom
-0.75427
eV/atom
Energy/atom
-23.56659
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-23.5666
eV/atom
Volume/atom
17.85
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

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
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
0.4055
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
8.971%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3596
smaller = more stable mixing
VEC
6.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-33.119
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.509
Family
Pd-rich Multi-Component
Matrix Element
Pd · 0.500

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-977475
Reference Citation

The crystal structure and related material properties of ZrInPd2 were obtained from the Materials Project database (MP-ID: mp-977475, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_ZrInPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.65450270
_cell_length_b   4.65672892
_cell_length_c   4.65645050
_cell_angle_alpha   60.04040295
_cell_angle_beta   60.01552323
_cell_angle_gamma   60.01284116
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrInPd2
_chemical_formula_sum   'Zr1 In1 Pd2'
_cell_volume   71.40354792
_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  0.75000001  0.75000091  0.74999976  1.0
  In  In1  1  0.25000002  0.24999837  0.24999983  1.0
  Pd  Pd2  1  0.99904189  0.00017423  0.00017237  1.0
  Pd  Pd3  1  0.50095808  0.49982449  0.49982704  1.0
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