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DyYPaIr2

High-Entropy Materials HEA

MP-ID: mp-3252904 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula
DyYPaIr2
MP-ID
mp-3252904
Elements
4
Sites
5
Density
12.2925
g/cm³
Volume
117.10
ų
Cell a
6.0431
Å
Cell b
6.0431
Å
Cell c
6.0431
Å
α Angle
143.13
°
β Angle
115.19
°
γ Angle
76.96
°
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
16.59 5.3447 5.9 (0,1,-1)
18.76 4.7307 55.6 (1,1,-1)
25.13 3.5436 2.6 (0,1,0)
27.54 3.2385 2.5 (1,-1,1)
31.55 2.8355 12.0 (1,2,-2)
31.55 2.8355 12.0 (2,1,-1)
33.16 2.7019 83.7 (2,0,-1)
33.53 2.6723 15.1 (0,2,-2)
36.95 2.4325 16.9 (1,2,-1)
37.63 2.3906 100.0 (1,-2,1)
38.04 2.3653 23.9 (2,2,-2)
42.97 2.1049 12.0 (1,-2,2)
46.70 1.9450 3.9 (0,3,-2)
46.70 1.9450 11.8 (1,2,-3)
47.33 1.9208 2.4 (1,3,-2)
47.33 1.9208 7.2 (2,2,-3)
47.59 1.9109 22.0 (1,-1,-1)
48.42 1.8798 3.9 (2,-2,1)
51.28 1.7816 11.3 (0,3,-3)
51.28 1.7816 11.3 (3,0,0)
51.58 1.7718 8.4 (0,2,0)
52.37 1.7469 2.4 (0,2,-3)
56.86 1.6193 8.9 (2,-2,2)
58.22 1.5846 6.4 (0,3,-1)
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Energy Properties

Formation Energy/atom
-0.89795
eV/atom
Energy/atom
-47.67197
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-47.6720
eV/atom
Volume/atom
23.42
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
1.3130
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.899%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4462
smaller = more stable mixing
VEC
7.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-18.217
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9610
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)
aaahdbzs

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3252904
Reference Citation

The crystal structure and related material properties of DyYPaIr2 were obtained from the Materials Project database (MP-ID: mp-3252904, 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_DyYPaIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.04309104
_cell_length_b   6.04309217
_cell_length_c   6.04309189
_cell_angle_alpha   143.13232938
_cell_angle_beta   115.18914365
_cell_angle_gamma   76.96000537
_symmetry_Int_Tables_number   1
_chemical_formula_structural   DyYPaIr2
_chemical_formula_sum   'Dy1 Y1 Pa1 Ir2'
_cell_volume   117.10255588
_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  0.30635718  0.80635618  0.49999900  1.0
  Y  Y1  1  0.69547702  0.19547702  0.50000000  1.0
  Pa  Pa2  1  0.00094797  0.00094797  0.00000000  1.0
  Ir  Ir3  1  0.71228152  0.49860841  0.21367311  1.0
  Ir  Ir4  1  0.28493531  0.49860741  0.78632589  1.0
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