ZnPPd5

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1025258 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

ZnPPd5

MP-ID

mp-1025258

Elements

Sites

Density

10.0931

g/cm³

Volume

103.40

Å³

Cell a

3.8913

Cell b

3.8913

Cell c

6.8287

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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 23)

2θ	d (Å)	I	hkl
12.96	6.8287	1.3	(0,0,1)
22.85	3.8913	3.7	(1,0,0)
26.10	3.4144	7.1	(0,0,2)
32.54	2.7515	15.0	(1,1,0)
34.96	2.5665	2.3	(1,0,2)
35.16	2.5522	34.2	(1,1,1)
39.59	2.2762	18.7	(0,0,3)
42.18	2.1424	100.0	(1,1,2)
46.69	1.9456	45.1	(2,0,0)
52.15	1.7539	4.1	(1,1,3)
53.69	1.7072	6.3	(0,0,4)
54.26	1.6904	3.8	(2,0,2)
62.83	1.4790	18.7	(2,0,3)
68.16	1.3758	14.1	(2,2,0)
68.73	1.3657	1.2	(0,0,5)
73.85	1.2832	9.4	(2,0,4)
74.33	1.2761	1.5	(2,2,2)
77.58	1.2305	2.4	(3,1,0)
78.13	1.2233	15.0	(1,1,5)
79.08	1.2110	6.1	(3,1,1)
81.80	1.1774	8.6	(2,2,3)
83.51	1.1576	26.4	(3,1,2)
87.21	1.1178	2.7	(2,0,5)

Get direct link

Energy Properties

Formation Energy/atom

-0.48614

eV/atom

Energy/atom

-5.13965

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.4541

eV/atom

Volume/atom

14.77

Å³

c/a Ratio

1.7549

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

157.545

GPa

G_VRH

54.705

GPa

Young's Modulus E

147.090

GPa

Poisson Ratio ν

0.344

Pugh Ratio K/G

2.880

Vickers Hardness Est.

3.030

GPa

Ductility

Brittle

Anisotropy

0.618

Lame λ

121.075

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pd · 0.714

Element Family

4d-TM

Solute Fraction

0.286

Interstitial Fraction

0.143

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7963

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.6205

J/mol·K

Ω Parameter

0.7503

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.031%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1919

smaller = more stable mixing

VEC

9.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.795

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7248

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.656

Family

Interstitial Alloy

Matrix Element

Pd · 0.714

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.6180

Homogeneous Poisson ν

0.3440

Debye Temperature

317.3

Sound Velocity

2,615.5

m/s

Homogeneity

0.3440

Related Tasks

Related computation task IDs (5)

aaadmnrf aaadrbop aaaemcer aaaeulju aaafyhfk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025258

Reference Citation

The crystal structure and related material properties of ZnPPd5 were obtained from the Materials Project database (MP-ID: mp-1025258, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_ZnPPd5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.89126108
_cell_length_b   3.89126108
_cell_length_c   6.82870178
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnPPd5
_chemical_formula_sum   'Zn1 P1 Pd5'
_cell_volume   103.39960684
_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
  Zn  Zn0  1  0.50000000  0.50000000  0.00000000  1.0
  P  P1  1  -0.00000000  0.00000000  0.50000000  1.0
  Pd  Pd2  1  0.00000000  0.50000000  0.29244551  1.0
  Pd  Pd3  1  -0.00000000  0.50000000  0.70755449  1.0
  Pd  Pd4  1  0.50000000  0.00000000  0.29244551  1.0
  Pd  Pd5  1  0.50000000  -0.00000000  0.70755449  1.0
  Pd  Pd6  1  -0.00000000  0.00000000  -0.00000000  1.0

Get direct link