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YbYZnIr2

High-Entropy Materials HEA

MP-ID: mp-3248391 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula
YbYZnIr2
MP-ID
mp-3248391
Elements
4
Sites
5
Density
12.0517
g/cm³
Volume
98.07
ų
Cell a
5.4483
Å
Cell b
5.4482
Å
Cell c
5.4483
Å
α Angle
135.48
°
β Angle
116.62
°
γ Angle
80.73
°
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 4.7126 15.8 (0,1,-1)
21.40 4.1513 32.9 (1,1,-1)
24.08 3.6958 28.0 (1,0,-1)
24.08 3.6958 28.0 (0,1,0)
26.63 3.3478 13.0 (0,0,1)
34.41 2.6060 47.5 (1,1,-2)
34.41 2.6060 47.5 (0,2,-1)
36.05 2.4916 7.8 (1,2,-2)
36.05 2.4916 7.8 (2,1,-1)
38.19 2.3563 37.5 (0,2,-2)
38.19 2.3563 37.5 (2,0,0)
39.19 2.2986 34.3 (2,1,-2)
39.19 2.2986 34.3 (1,2,-1)
39.84 2.2628 100.0 (2,-1,0)
39.84 2.2628 33.3 (1,-2,1)
43.60 2.0757 31.8 (2,2,-2)
43.87 2.0636 49.2 (1,-1,-1)
48.14 1.8903 2.3 (1,0,-2)
48.99 1.8595 2.4 (1,-2,2)
48.99 1.8595 2.4 (2,-1,1)
49.31 1.8479 3.8 (2,0,-2)
49.31 1.8479 3.8 (0,2,0)
50.96 1.7922 3.8 (1,2,-3)
50.96 1.7922 7.7 (3,0,-1)
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Energy Properties

Formation Energy/atom
-0.90314
eV/atom
Energy/atom
-34.99760
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-34.9976
eV/atom
Volume/atom
19.61
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
0.7804
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.621%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4668
smaller = more stable mixing
VEC
9.400
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-25.737
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9610
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)
aaahcvid

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3248391
Reference Citation

The crystal structure and related material properties of YbYZnIr2 were obtained from the Materials Project database (MP-ID: mp-3248391, 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_YbYZnIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44824512
_cell_length_b   5.44824486
_cell_length_c   5.44824593
_cell_angle_alpha   135.48484494
_cell_angle_beta   116.62192205
_cell_angle_gamma   80.72541204
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbYZnIr2
_chemical_formula_sum   'Yb1 Y1 Zn1 Ir2'
_cell_volume   98.07393737
_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  0.29365319  0.79365419  0.50000100  1.0
  Y  Y1  1  0.70294329  0.20294329  0.50000000  1.0
  Zn  Zn2  1  0.00349580  0.00349580  0.00000000  1.0
  Ir  Ir3  1  0.72546935  0.49995386  0.22551749  1.0
  Ir  Ir4  1  0.27443637  0.49995486  0.77448251  1.0
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