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Dy2ZnIrRu

High-Entropy Materials HEA

MP-ID: mp-3251856 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula
Dy2ZnIrRu
MP-ID
mp-3251856
Elements
4
Sites
5
Density
11.5008
g/cm³
Volume
98.72
ų
Cell a
5.4313
Å
Cell b
5.4313
Å
Cell c
5.4313
Å
α Angle
134.75
°
β Angle
116.03
°
γ Angle
81.78
°
Space Group
Imm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oI
Stability
Yes
Packing Fraction
-

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
18.83 4.7121 13.5 (1,0,0)
21.65 4.1057 3.9 (1,1,-1)
23.89 3.7242 14.2 (1,0,-1)
26.36 3.3811 28.1 (1,-1,0)
31.09 2.8769 2.9 (1,-1,1)
34.36 2.6100 100.0 (2,0,-1)
36.35 2.4717 18.3 (2,1,-1)
38.20 2.3561 52.6 (2,0,0)
39.35 2.2897 42.5 (2,1,-2)
39.58 2.2767 76.9 (2,-1,0)
43.30 2.0894 37.4 (1,-1,-1)
44.11 2.0529 20.3 (2,2,-2)
47.61 1.9100 2.7 (2,-1,-1)
48.76 1.8677 2.6 (2,-1,1)
50.98 1.7915 2.8 (3,0,-1)
52.12 1.7548 1.3 (3,1,-2)
52.50 1.7431 7.3 (2,-2,1)
52.50 1.7431 7.3 (1,-1,2)
57.43 1.6045 6.4 (3,-1,0)
57.78 1.5957 2.4 (3,0,-2)
57.78 1.5957 7.2 (2,1,-3)
58.44 1.5792 6.1 (3,2,-2)
58.79 1.5707 6.5 (3,0,0)
58.79 1.5707 6.5 (0,3,-3)
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Energy Properties

Formation Energy/atom
-0.65576
eV/atom
Energy/atom
-30.78738
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-30.7874
eV/atom
Volume/atom
19.74
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Dy · 0.400
Element Family
Lanthanide
Solute Fraction
0.600
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3322
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.0757
J/mol·K
Ω Parameter
9.1686
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.112%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4389
smaller = more stable mixing
VEC
9.800
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.271
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9610
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)
aaahdalk

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3251856
Reference Citation

The crystal structure and related material properties of Dy2ZnIrRu were obtained from the Materials Project database (MP-ID: mp-3251856, 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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# generated using pymatgen
data_Dy2ZnIrRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43128400
_cell_length_b   5.43128357
_cell_length_c   5.43128355
_cell_angle_alpha   134.75107524
_cell_angle_beta   116.03129673
_cell_angle_gamma   81.78488655
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy2ZnIrRu
_chemical_formula_sum   'Dy2 Zn1 Ir1 Ru1'
_cell_volume   98.71537222
_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  0.70675179  0.20754637  0.49920442  1.0
  Dy  Dy1  1  0.29165805  0.79245463  0.49920542  1.0
  Zn  Zn2  1  0.00380581  0.00000000  0.00380581  1.0
  Ir  Ir3  1  0.72197652  0.49999900  0.22197652  1.0
  Ru  Ru4  1  0.27580683  0.50000100  0.77580783  1.0
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