Zr8Tc4PdRu3

High-Entropy Materials HEA

MP-ID: mp-3296651 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

Zr8Tc4PdRu3

MP-ID

mp-3296651

Elements

Sites

Density

9.0270

g/cm³

Volume

281.71

Å³

Cell a

6.5513

Cell b

6.5512

Cell c

6.5638

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 17)

2θ	d (Å)	I	hkl
38.84	2.3185	50.0	(2,0,-2)
38.84	2.3184	100.0	(0,2,2)
38.84	2.3184	50.0	(2,0,2)
38.88	2.3162	99.7	(2,2,0)
56.04	1.6409	16.7	(0,0,4)
56.16	1.6378	16.6	(4,0,0)
56.16	1.6378	16.6	(0,4,0)
70.30	1.3390	16.6	(2,2,-4)
70.31	1.3390	16.6	(2,2,4)
70.38	1.3377	16.5	(4,2,-2)
70.38	1.3377	16.5	(2,4,-2)
70.38	1.3377	16.5	(4,2,2)
70.38	1.3377	16.5	(2,4,2)
83.37	1.1592	5.2	(4,0,-4)
83.37	1.1592	10.4	(0,4,4)
83.37	1.1592	5.2	(4,0,4)
83.47	1.1581	10.3	(4,4,0)

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Energy Properties

Formation Energy/atom

-0.61288

eV/atom

Energy/atom

-24.68107

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.6811

eV/atom

Volume/atom

17.61

Å³

c/a Ratio

1.0019

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0007

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

Zr · 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

1.1803

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8131

J/mol·K

Ω Parameter

0.8540

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.532%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3753

smaller = more stable mixing

VEC

5.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-26.136

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8514

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfosh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296651

Reference Citation

The crystal structure and related material properties of Zr8Tc4PdRu3 were obtained from the Materials Project database (MP-ID: mp-3296651, 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_Zr8Tc4PdRu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.55129560
_cell_length_b   6.55122386
_cell_length_c   6.56375143
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00157259
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr8Tc4PdRu3
_chemical_formula_sum   'Zr8 Tc4 Pd1 Ru3'
_cell_volume   281.70967404
_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  0.00247508  0.49777088  0.25278579  1.0
  Zr  Zr1  1  0.00247508  0.00223012  0.25278579  1.0
  Zr  Zr2  1  0.49795570  0.00224558  0.25280752  1.0
  Zr  Zr3  1  0.49795570  0.49775342  0.25280752  1.0
  Zr  Zr4  1  0.49753009  0.49777665  0.74722114  1.0
  Zr  Zr5  1  0.49753009  0.00222435  0.74722114  1.0
  Zr  Zr6  1  0.00203373  0.00224537  0.74718202  1.0
  Zr  Zr7  1  0.00203373  0.49775363  0.74718202  1.0
  Tc  Tc8  1  0.24997924  0.75000000  0.00012134  1.0
  Tc  Tc9  1  0.74998585  0.25000000  0.49988116  1.0
  Tc  Tc10  1  0.25000979  0.75000000  0.50011169  1.0
  Tc  Tc11  1  0.75001316  0.25000000  0.99987809  1.0
  Pd  Pd12  1  0.75003227  0.75000000  0.00006575  1.0
  Ru  Ru13  1  0.25000371  0.25000000  0.49994738  1.0
  Ru  Ru14  1  0.74999112  0.75000000  0.50004907  1.0
  Ru  Ru15  1  0.24999466  0.25000000  0.99995057  1.0

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