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LaYbZnIr2

High-Entropy Materials HEA

MP-ID: mp-3251757 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula
LaYbZnIr2
MP-ID
mp-3251757
Elements
4
Sites
5
Density
12.2334
g/cm³
Volume
103.40
ų
Cell a
5.5713
Å
Cell b
5.5713
Å
Cell c
5.5713
Å
α Angle
136.02
°
β Angle
117.33
°
γ Angle
79.71
°
Space Group
Imm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oI
Stability
No
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
18.49 4.7975 8.5 (1,0,0)
20.77 4.2770 21.0 (1,1,-1)
23.73 3.7499 40.2 (1,0,-1)
26.32 3.3859 22.3 (1,-1,0)
33.76 2.6547 100.0 (2,0,-1)
35.08 2.5584 19.9 (2,1,-1)
37.49 2.3988 39.4 (2,0,0)
37.49 2.3988 39.4 (0,2,-2)
38.23 2.3541 36.2 (2,1,-2)
38.23 2.3541 36.2 (1,2,-1)
39.30 2.2927 62.6 (2,-1,0)
39.30 2.2927 62.6 (1,0,1)
42.26 2.1385 30.6 (2,2,-2)
43.38 2.0861 49.5 (1,-1,-1)
48.30 1.8841 2.4 (2,-1,1)
48.56 1.8750 4.6 (2,0,-2)
49.92 1.8271 2.4 (3,0,-1)
49.92 1.8271 7.1 (2,1,0)
52.18 1.7528 7.5 (2,-2,1)
52.18 1.7528 7.5 (1,-1,2)
53.24 1.7206 3.3 (3,1,-1)
56.05 1.6408 6.8 (3,2,-2)
56.76 1.6219 5.1 (3,-1,0)
56.96 1.6168 9.7 (3,0,-2)
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Energy Properties

Formation Energy/atom
-0.82072
eV/atom
Energy/atom
-36.80141
eV/atom
Energy above Hull
0.0304
eV/atom
Uncorrected Energy
-36.8014
eV/atom
Volume/atom
20.68
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
0.9335
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.205%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4919
smaller = more stable mixing
VEC
9.400
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-20.077
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9610
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)
aaahdahp

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3251757
Reference Citation

The crystal structure and related material properties of LaYbZnIr2 were obtained from the Materials Project database (MP-ID: mp-3251757, 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_LaYbZnIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57128263
_cell_length_b   5.57128222
_cell_length_c   5.57128218
_cell_angle_alpha   136.02060227
_cell_angle_beta   117.32838340
_cell_angle_gamma   79.70716202
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaYbZnIr2
_chemical_formula_sum   'La1 Yb1 Zn1 Ir2'
_cell_volume   103.40416904
_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
  La  La0  1  0.70358290  0.20358290  0.50000000  1.0
  Yb  Yb1  1  0.29485849  0.79485949  0.50000100  1.0
  Zn  Zn2  1  0.00812068  0.00812068  0.00000000  1.0
  Ir  Ir3  1  0.72523161  0.49671797  0.22851464  1.0
  Ir  Ir4  1  0.26820333  0.49671897  0.77148536  1.0
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