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YbDyAlIr2

High-Entropy Materials HEA

MP-ID: mp-3249733 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula
YbDyAlIr2
MP-ID
mp-3249733
Elements
4
Sites
5
Density
12.5609
g/cm³
Volume
98.75
ų
Cell a
5.5377
Å
Cell b
5.5377
Å
Cell c
5.5377
Å
α Angle
137.76
°
β Angle
117.09
°
γ Angle
78.71
°
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
18.52 4.7905 20.7 (1,0,0)
20.74 4.2820 13.3 (1,1,-1)
24.61 3.6170 56.9 (1,0,-1)
27.16 3.2837 26.9 (1,-1,0)
27.16 3.2837 26.9 (0,0,1)
34.42 2.6057 21.2 (2,0,-1)
34.42 2.6057 63.5 (1,1,-2)
35.06 2.5594 26.1 (2,1,-1)
37.55 2.3953 58.9 (2,0,0)
37.55 2.3953 58.9 (0,2,-2)
38.79 2.3217 54.9 (2,1,-2)
38.79 2.3217 54.9 (1,2,-1)
39.93 2.2576 33.3 (2,-1,0)
39.93 2.2576 100.0 (1,-2,1)
42.21 2.1410 29.1 (2,2,-2)
45.46 1.9952 49.7 (1,-1,-1)
49.49 1.8418 2.5 (1,0,-2)
50.42 1.8099 1.2 (3,0,-1)
50.42 1.8099 3.7 (2,1,0)
50.46 1.8085 2.6 (2,0,-2)
52.77 1.7348 19.0 (2,-2,1)
53.25 1.7203 3.5 (3,1,-1)
53.25 1.7203 3.5 (1,3,-3)
56.00 1.6422 11.3 (3,2,-2)
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Energy Properties

Formation Energy/atom
-1.07911
eV/atom
Energy/atom
-37.07151
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-37.0715
eV/atom
Volume/atom
19.75
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
4.0730
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.859%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4675
smaller = more stable mixing
VEC
9.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-4.997
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9610
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)
aaahcxht

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3249733
Reference Citation

The crystal structure and related material properties of YbDyAlIr2 were obtained from the Materials Project database (MP-ID: mp-3249733, 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_YbDyAlIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.53767284
_cell_length_b   5.53767178
_cell_length_c   5.53767199
_cell_angle_alpha   137.76397903
_cell_angle_beta   117.09184208
_cell_angle_gamma   78.70852564
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbDyAlIr2
_chemical_formula_sum   'Yb1 Dy1 Al1 Ir2'
_cell_volume   98.74722563
_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  0.29862206  0.79862306  0.50000100  1.0
  Dy  Dy1  1  0.69835747  0.19835847  0.49999900  1.0
  Al  Al2  1  0.00042264  0.00042264  1.00000000  1.0
  Ir  Ir3  1  0.73769066  0.50129792  0.23639174  1.0
  Ir  Ir4  1  0.26490517  0.50129892  0.76360826  1.0
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