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YbHoAlIr2

High-Entropy Materials HEA

MP-ID: mp-3247619 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula
YbHoAlIr2
MP-ID
mp-3247619
Elements
4
Sites
5
Density
12.6789
g/cm³
Volume
98.15
ų
Cell a
5.5244
Å
Cell b
5.5244
Å
Cell c
5.5244
Å
α Angle
137.75
°
β Angle
116.98
°
γ Angle
78.82
°
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
18.55 4.7829 17.8 (0,1,-1)
20.81 4.2684 10.8 (1,1,-1)
24.67 3.6088 23.9 (1,0,-1)
24.67 3.6088 23.9 (0,1,0)
27.20 3.2781 22.9 (1,-1,0)
27.20 3.2781 22.9 (0,0,1)
34.50 2.5999 18.2 (2,0,-1)
34.50 2.5999 18.2 (1,1,-2)
34.50 2.5999 36.5 (0,2,-1)
35.16 2.5525 21.9 (1,2,-2)
37.61 2.3915 100.0 (0,2,-2)
38.90 2.3152 46.3 (2,1,-2)
38.90 2.3152 46.3 (1,2,-1)
39.99 2.2544 28.1 (2,-1,0)
39.99 2.2544 84.2 (1,-2,1)
42.35 2.1342 24.7 (2,2,-2)
45.56 1.9910 42.1 (1,-1,-1)
49.59 1.8381 2.2 (2,-1,-1)
50.53 1.8062 1.0 (3,0,-1)
50.53 1.8062 2.0 (1,2,-3)
50.53 1.8062 1.0 (2,1,0)
50.59 1.8044 1.0 (2,0,-2)
50.59 1.8044 1.0 (0,2,0)
52.83 1.7329 8.3 (2,-2,1)
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Energy Properties

Formation Energy/atom
-1.08680
eV/atom
Energy/atom
-37.25910
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-37.2591
eV/atom
Volume/atom
19.63
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
4.0969
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.859%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4656
smaller = more stable mixing
VEC
9.200
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)
aaahcuel

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3247619
Reference Citation

The crystal structure and related material properties of YbHoAlIr2 were obtained from the Materials Project database (MP-ID: mp-3247619, 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_YbHoAlIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52441601
_cell_length_b   5.52441510
_cell_length_c   5.52441599
_cell_angle_alpha   137.74987571
_cell_angle_beta   116.98431852
_cell_angle_gamma   78.81584508
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbHoAlIr2
_chemical_formula_sum   'Yb1 Ho1 Al1 Ir2'
_cell_volume   98.14590975
_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  0.29832856  0.79832956  0.50000100  1.0
  Ho  Ho1  1  0.69874844  0.19874944  0.49999900  1.0
  Al  Al2  1  0.00014706  0.00014706  0.00000000  1.0
  Ir  Ir3  1  0.73727613  0.50138747  0.23588866  1.0
  Ir  Ir4  1  0.26549782  0.50138847  0.76411134  1.0
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