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Ho2ZnNiIr

High-Entropy Materials HEA

MP-ID: mp-3249756 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula
Ho2ZnNiIr
MP-ID
mp-3249756
Elements
4
Sites
5
Density
11.4358
g/cm³
Volume
93.83
ų
Cell a
4.1449
Å
Cell b
5.3492
Å
Cell c
5.3492
Å
α Angle
62.57
°
β Angle
67.21
°
γ Angle
67.21
°
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
19.34 4.5904 17.3 (0,0,1)
19.34 4.5904 17.3 (0,1,0)
21.81 4.0745 2.4 (0,1,1)
24.09 3.6945 8.9 (1,0,0)
26.84 3.3222 52.3 (1,1,0)
32.22 2.7779 9.3 (0,1,-1)
34.84 2.5748 74.0 (1,0,-1)
34.84 2.5748 74.0 (1,-1,0)
36.83 2.4403 18.2 (0,1,2)
36.83 2.4403 18.2 (0,2,1)
39.25 2.2952 32.1 (0,0,2)
39.25 2.2952 32.1 (0,2,0)
39.67 2.2719 60.7 (1,-1,-1)
40.63 2.2203 100.0 (1,1,-1)
43.68 2.0724 51.6 (2,1,1)
44.47 2.0373 23.1 (0,2,2)
48.18 1.8889 7.0 (2,1,0)
50.54 1.8059 1.4 (0,1,-2)
50.54 1.8059 1.4 (0,2,-1)
52.00 1.7587 1.3 (1,0,-2)
52.71 1.7367 1.1 (1,-1,-2)
52.71 1.7367 2.2 (1,2,3)
52.71 1.7367 1.1 (1,3,2)
54.25 1.6908 19.3 (1,2,-1)
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Energy Properties

Formation Energy/atom
-0.71321
eV/atom
Energy/atom
-28.51609
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-28.5161
eV/atom
Volume/atom
18.77
ų
c/a Ratio
1.2905

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
Ho · 0.400
Element Family
Lanthanide
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
3.5735
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.634%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3802
smaller = more stable mixing
VEC
10.600
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-5.348
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9610
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)
aaahcxiq

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3249756
Reference Citation

The crystal structure and related material properties of Ho2ZnNiIr were obtained from the Materials Project database (MP-ID: mp-3249756, 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_Ho2ZnNiIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.14488699
_cell_length_b   5.34916266
_cell_length_c   5.34916397
_cell_angle_alpha   62.57215443
_cell_angle_beta   67.20512925
_cell_angle_gamma   67.20512225
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho2ZnNiIr
_chemical_formula_sum   'Ho2 Zn1 Ni1 Ir1'
_cell_volume   93.82862755
_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
  Ho  Ho0  1  0.20272146  0.29131135  0.30324472  1.0
  Ho  Ho1  1  0.79727854  0.69675528  0.70868865  1.0
  Zn  Zn2  1  1.00000000  0.99039382  0.00960618  1.0
  Ni  Ni3  1  0.50000000  0.74151102  0.25848898  1.0
  Ir  Ir4  1  0.50000000  0.28002953  0.71997047  1.0
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