Zn5RuAu

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202000 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Zn5RuAu

MP-ID

mp-3202000

Elements

Sites

Density

9.5221

g/cm³

Volume

109.01

Å³

Cell a

5.2872

Cell b

5.3273

Cell c

5.3273

α Angle

63.43

β Angle

60.25

γ Angle

60.25

Space Group

Immm

Point Group

mmm

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
20.68	4.2944	67.3	(1,1,1)
23.13	3.8449	13.2	(1,1,0)
23.13	3.8449	13.2	(1,0,1)
24.18	3.6807	3.2	(0,1,1)
31.96	2.8007	1.6	(0,1,-1)
33.71	2.6588	21.1	(1,2,1)
33.91	2.6436	1.4	(2,1,1)
38.37	2.3459	28.4	(1,2,0)
40.47	2.2288	100.0	(0,2,0)
40.53	2.2258	6.1	(1,2,2)
40.53	2.2258	6.1	(1,-1,-1)
42.08	2.1472	89.4	(2,2,2)
47.28	1.9224	31.7	(2,2,0)
47.28	1.9224	31.7	(2,0,2)
49.53	1.8404	27.6	(0,2,2)
51.94	1.7606	1.6	(1,2,-1)
51.94	1.7606	1.6	(1,-1,2)
52.52	1.7425	11.6	(1,3,1)
53.46	1.7140	5.5	(3,2,2)
54.59	1.6812	2.7	(3,2,1)
55.34	1.6600	2.6	(1,3,2)
55.34	1.6600	2.6	(1,-1,-2)
58.08	1.5882	4.5	(1,3,0)
60.55	1.5292	4.0	(3,3,2)

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Energy Properties

Formation Energy/atom

-0.18760

eV/atom

Energy/atom

-17.41082

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.4108

eV/atom

Volume/atom

15.57

Å³

c/a Ratio

1.0076

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Zn · 0.714

Element Family

3d-TM

Solute Fraction

0.286

Interstitial Fraction

0.000

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

0.5539

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

2.584%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3377

smaller = more stable mixing

VEC

11.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.648

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7248

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.821

Family

Zn-based Alloy

Matrix Element

Zn · 0.714

Related Tasks

Related computation task IDs (1)

aaahaerw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202000

Reference Citation

The crystal structure and related material properties of Zn5RuAu were obtained from the Materials Project database (MP-ID: mp-3202000, 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_Zn5RuAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.28721143
_cell_length_b   5.32730977
_cell_length_c   5.32730967
_cell_angle_alpha   63.43353860
_cell_angle_beta   60.24867505
_cell_angle_gamma   60.24867315
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn5RuAu
_chemical_formula_sum   'Zn5 Ru1 Au1'
_cell_volume   109.00685648
_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  0.00000000  0.00000000  1.0
  Zn  Zn1  1  0.00000000  0.50000000  0.00000000  1.0
  Zn  Zn2  1  0.50000000  0.50000000  0.00000000  1.0
  Zn  Zn3  1  0.00000000  0.00000000  0.50000000  1.0
  Zn  Zn4  1  0.50000000  0.00000000  0.50000000  1.0
  Ru  Ru5  1  0.00000000  0.00000000  0.00000000  1.0
  Au  Au6  1  0.00000000  0.50000000  0.50000000  1.0

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