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YbDyZnIr2

High-Entropy Materials HEA

MP-ID: mp-3253023 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula
YbDyZnIr2
MP-ID
mp-3253023
Elements
4
Sites
5
Density
13.3686
g/cm³
Volume
97.55
ų
Cell a
5.4362
Å
Cell b
5.4362
Å
Cell c
5.4362
Å
α Angle
135.49
°
β Angle
116.44
°
γ Angle
80.89
°
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
18.85 4.7085 7.5 (0,1,-1)
21.48 4.1372 12.9 (1,1,-1)
24.14 3.6867 14.9 (1,0,-1)
24.14 3.6867 14.9 (0,1,0)
26.66 3.3432 21.2 (0,0,1)
34.49 2.6003 44.5 (1,1,-2)
34.49 2.6003 44.5 (0,2,-1)
36.15 2.4849 16.6 (1,2,-2)
38.23 2.3543 65.3 (0,2,-2)
39.32 2.2916 58.4 (2,1,-2)
39.87 2.2612 100.0 (2,-1,0)
43.76 2.0686 23.9 (2,2,-2)
43.98 2.0590 41.8 (1,-1,-1)
48.24 1.8865 1.4 (1,0,-2)
48.98 1.8598 1.1 (1,-2,2)
48.98 1.8598 1.1 (2,-1,1)
49.44 1.8434 1.4 (2,0,-2)
49.44 1.8434 1.4 (0,2,0)
51.05 1.7891 6.0 (1,2,-3)
52.87 1.7317 14.7 (1,-1,2)
57.71 1.5974 4.0 (0,2,-3)
58.01 1.5898 6.1 (2,3,-3)
58.19 1.5855 2.1 (2,1,-3)
58.19 1.5855 6.2 (3,0,-2)
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Energy Properties

Formation Energy/atom
-0.92269
eV/atom
Energy/atom
-37.35079
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-37.3508
eV/atom
Volume/atom
19.51
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
Ir · 0.400
Element Family
5d-TM
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
5.8062
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.861%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4668
smaller = more stable mixing
VEC
10.800
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.414
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9610
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)
aaahdceh

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3253023
Reference Citation

The crystal structure and related material properties of YbDyZnIr2 were obtained from the Materials Project database (MP-ID: mp-3253023, 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_YbDyZnIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43622599
_cell_length_b   5.43622588
_cell_length_c   5.43622636
_cell_angle_alpha   135.48624991
_cell_angle_beta   116.44136455
_cell_angle_gamma   80.88805720
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbDyZnIr2
_chemical_formula_sum   'Yb1 Dy1 Zn1 Ir2'
_cell_volume   97.55398151
_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
  Yb  Yb0  1  0.29362872  0.79362972  0.50000100  1.0
  Dy  Dy1  1  0.70238415  0.20238415  0.50000000  1.0
  Zn  Zn2  1  0.00364059  0.00364059  0.00000000  1.0
  Ir  Ir3  1  0.72591347  0.50017327  0.22574120  1.0
  Ir  Ir4  1  0.27443107  0.50017427  0.77425880  1.0
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