Dy2ZnIr

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-984544 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Dy2ZnIr

MP-ID

mp-984544

Elements

Sites

Density

11.4264

g/cm³

Volume

84.67

Å³

Cell a

4.9289

Cell b

4.9289

Cell c

4.9289

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 11)

2θ	d (Å)	I	hkl
22.09	4.0244	9.5	(1,0,0)
25.56	3.4853	1.3	(1,1,0)
36.46	2.4644	100.0	(2,1,1)
43.04	2.1017	5.2	(2,1,0)
52.51	1.7426	17.6	(2,2,0)
57.64	1.5991	2.3	(3,1,1)
65.61	1.4229	36.0	(3,3,2)
70.15	1.3415	1.8	(3,3,1)
77.46	1.2322	11.2	(4,2,2)
81.73	1.1782	1.8	(4,2,1)
88.77	1.1021	16.4	(4,3,1)

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Energy Properties

Formation Energy/atom

-0.63316

eV/atom

Energy/atom

-5.46689

eV/atom

Energy above Hull

0.0256

eV/atom

Uncorrected Energy

-5.4669

eV/atom

Volume/atom

21.17

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0123

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000150

μB/Å³

Elastic Properties

K_VRH

95.673

GPa

G_VRH

36.140

GPa

Young's Modulus E

96.295

GPa

Poisson Ratio ν

0.332

Pugh Ratio K/G

2.647

Vickers Hardness Est.

2.221

GPa

Ductility

Brittle

Anisotropy

0.081

Lame λ

71.580

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Dy · 0.500

Element Family

Lanthanide

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

5.5034

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.911%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4026

smaller = more stable mixing

VEC

10.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.667

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.492

Family

Dy-rich Multi-Component

Matrix Element

Dy · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0810

Homogeneous Poisson ν

0.3320

Debye Temperature

281.7

Sound Velocity

1,994.8

m/s

Homogeneity

0.3320

Related Tasks

Related computation task IDs (5)

aaadfzac aaadnvqd aaadurkj aaaetdtx aaafjbsf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-984544

Reference Citation

The crystal structure and related material properties of Dy2ZnIr were obtained from the Materials Project database (MP-ID: mp-984544, 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_Dy2ZnIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.92888216
_cell_length_b   4.92888216
_cell_length_c   4.92888216
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy2ZnIr
_chemical_formula_sum   'Dy2 Zn1 Ir1'
_cell_volume   84.67014587
_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
  Dy  Dy0  1  0.75000000  0.75000000  0.75000000  1.0
  Dy  Dy1  1  0.25000000  0.25000000  0.25000000  1.0
  Zn  Zn2  1  0.00000000  0.00000000  0.00000000  1.0
  Ir  Ir3  1  0.50000000  0.50000000  0.50000000  1.0

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