Zr5Zn4Pd11

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3294183 · Space group: I4/m (#87)

Materials Project API

Basic Information

Formula

Zr5Zn4Pd11

MP-ID

mp-3294183

Elements

Sites

Density

9.7464

g/cm³

Volume

321.73

Å³

Cell a

7.5114

Cell b

7.5114

Cell c

7.5114

α Angle

105.75

β Angle

105.75

γ Angle

117.20

Space Group

I4/m

Point Group

4/m

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 14)

2θ	d (Å)	I	hkl
22.72	3.9133	1.3	(1,1,-1)
31.19	2.8673	1.3	(2,-2,1)
38.94	2.3129	100.0	(3,-1,0)
44.70	2.0275	33.5	(3,-3,1)
46.41	1.9566	14.9	(2,2,-2)
65.06	1.4337	5.2	(4,-4,2)
65.06	1.4337	5.2	(4,-4,-2)
66.40	1.4079	19.6	(5,-1,-1)
78.49	1.2186	8.9	(5,-3,2)
78.49	1.2186	11.9	(6,-4,-1)
78.49	1.2186	3.0	(4,-2,-5)
80.98	1.1873	10.9	(4,2,-1)
83.61	1.1565	2.5	(6,-2,0)
83.61	1.1565	7.6	(4,0,-6)

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Energy Properties

Formation Energy/atom

-0.72566

eV/atom

Energy/atom

-20.82348

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.8235

eV/atom

Volume/atom

16.09

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0006

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 · 0.550

Element Family

4d-TM

Solute Fraction

0.450

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9973

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2913

J/mol·K

Ω Parameter

0.3035

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.295%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3775

smaller = more stable mixing

VEC

8.900

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-45.781

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9078

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.541

Family

Pd-rich Multi-Component

Matrix Element

Pd · 0.550

Related Tasks

Related computation task IDs (1)

aaahflbj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294183

Reference Citation

The crystal structure and related material properties of Zr5Zn4Pd11 were obtained from the Materials Project database (MP-ID: mp-3294183, 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_Zr5Zn4Pd11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.51141801
_cell_length_b   7.51141806
_cell_length_c   7.51141740
_cell_angle_alpha   105.74845929
_cell_angle_beta   105.74844620
_cell_angle_gamma   117.20471210
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr5Zn4Pd11
_chemical_formula_sum   'Zr5 Zn4 Pd11'
_cell_volume   321.73091828
_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  0.21031977  0.40392797  0.61424774  1.0
  Zr  Zr1  1  0.78968023  0.59607203  0.38575226  1.0
  Zr  Zr2  1  0.59607203  0.21031977  0.80639179  1.0
  Zr  Zr3  1  0.40392797  0.78968023  0.19360821  1.0
  Zr  Zr4  1  0.00000000  0.00000000  0.00000000  1.0
  Zn  Zn5  1  0.30230646  0.09586889  0.39817334  1.0
  Zn  Zn6  1  0.69769354  0.90413111  0.60182666  1.0
  Zn  Zn7  1  0.90413111  0.30230646  0.20643757  1.0
  Zn  Zn8  1  0.09586889  0.69769354  0.79356243  1.0
  Pd  Pd9  1  0.34454921  0.44521528  0.30438577  1.0
  Pd  Pd10  1  0.65545079  0.55478472  0.69561423  1.0
  Pd  Pd11  1  0.14082952  0.04016245  0.69561423  1.0
  Pd  Pd12  1  0.04016245  0.34454921  0.89933393  1.0
  Pd  Pd13  1  0.85917048  0.95983755  0.30438577  1.0
  Pd  Pd14  1  0.95983755  0.65545079  0.10066607  1.0
  Pd  Pd15  1  0.44521528  0.14082952  0.10066607  1.0
  Pd  Pd16  1  0.55478472  0.85917048  0.89933393  1.0
  Pd  Pd17  1  0.25000000  0.75000000  0.50000000  1.0
  Pd  Pd18  1  0.75000000  0.25000000  0.50000000  1.0
  Pd  Pd19  1  0.50000000  0.50000000  0.00000000  1.0

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