Zn5CuRu

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3203212 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Zn5CuRu

MP-ID

mp-3203212

Elements

Sites

Density

7.9931

g/cm³

Volume

102.14

Å³

Cell a

5.2152

Cell b

5.2606

Cell c

5.2152

α Angle

59.71

β Angle

61.99

γ Angle

59.71

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
20.60	4.3116	13.5	(0,0,1)
20.60	4.3116	13.5	(1,0,0)
20.88	4.2537	24.0	(1,1,1)
23.67	3.7583	2.3	(1,1,0)
24.63	3.6148	1.3	(1,0,1)
39.69	2.2709	4.4	(0,1,2)
39.69	2.2709	2.2	(1,-1,-1)
39.69	2.2709	2.2	(2,1,0)
40.16	2.2454	9.3	(2,2,1)
41.05	2.1987	2.2	(1,0,2)
41.05	2.1987	2.2	(2,0,1)
41.20	2.1909	4.0	(2,1,2)
41.91	2.1558	52.1	(0,0,2)
41.91	2.1558	52.1	(2,0,0)
42.50	2.1269	100.0	(2,2,2)
48.44	1.8792	33.7	(0,2,2)
48.44	1.8792	33.7	(2,2,0)
50.50	1.8074	29.6	(2,0,2)
52.67	1.7379	1.1	(1,0,-2)
52.67	1.7379	1.1	(2,0,-1)
53.79	1.7041	1.8	(2,3,2)
54.01	1.6977	1.7	(3,1,1)
54.39	1.6870	1.9	(3,2,2)
64.24	1.4500	1.1	(0,2,3)

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Energy Properties

Formation Energy/atom

-0.15029

eV/atom

Energy/atom

-11.69663

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.6966

eV/atom

Volume/atom

14.59

Å³

c/a Ratio

1.0000

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

1.3967

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

1.577%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1977

smaller = more stable mixing

VEC

11.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.030

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)

aaahagmm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3203212

Reference Citation

The crystal structure and related material properties of Zn5CuRu were obtained from the Materials Project database (MP-ID: mp-3203212, 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_Zn5CuRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21518378
_cell_length_b   5.26059374
_cell_length_c   5.21518580
_cell_angle_alpha   59.71155330
_cell_angle_beta   61.99002105
_cell_angle_gamma   59.71154336
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn5CuRu
_chemical_formula_sum   'Zn5 Cu1 Ru1'
_cell_volume   102.14101860
_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  0.00000000  0.50000000  0.50000000  1.0
  Cu  Cu5  1  0.50000000  0.00000000  0.50000000  1.0
  Ru  Ru6  1  0.00000000  0.00000000  0.00000000  1.0

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