Ho4Zn3Ni10Ir

High-Entropy Materials HEA

MP-ID: mp-3294601 · Space group: R3m (#160)

Materials Project API

Basic Information

Formula

Ho4Zn3Ni10Ir

MP-ID

mp-3294601

Elements

Sites

Density

10.4496

g/cm³

Volume

259.83

Å³

Cell a

4.9994

Cell b

4.9994

Cell c

12.3460

α Angle

78.32

β Angle

78.32

γ Angle

60.00

Space Group

R3m

Point Group

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
7.36	12.0039	27.8	(0,0,1)
14.76	6.0019	12.7	(0,0,2)
21.10	4.2096	9.1	(1,0,1)
21.10	4.2096	4.5	(1,1,0)
22.22	4.0013	14.5	(0,0,3)
23.98	3.7108	6.7	(1,0,2)
28.61	3.1205	1.7	(1,0,3)
29.77	3.0010	2.5	(0,0,4)
32.34	2.7687	43.6	(1,0,-3)
34.34	2.6113	87.0	(1,0,4)
35.93	2.4997	77.4	(1,2,1)
35.93	2.4997	38.7	(2,1,1)
36.72	2.4472	4.9	(1,2,0)
39.03	2.3076	3.5	(1,2,-1)
39.03	2.3076	7.1	(2,1,3)
40.80	2.2114	5.5	(1,0,5)
40.80	2.2114	11.0	(1,1,-4)
41.80	2.1609	14.0	(0,2,1)
41.80	2.1609	27.9	(2,2,1)
42.04	2.1493	8.3	(0,2,0)
42.04	2.1493	16.6	(2,2,2)
42.65	2.1200	100.0	(1,-1,3)
42.65	2.1200	100.0	(2,1,4)
42.97	2.1048	2.2	(2,2,0)

Get direct link

Energy Properties

Formation Energy/atom

-0.46250

eV/atom

Energy/atom

-18.81993

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.8199

eV/atom

Volume/atom

14.44

Å³

c/a Ratio

2.4695

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0280

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000110

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.556

Element Family

3d-TM

Solute Fraction

0.444

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1200

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3116

J/mol·K

Ω Parameter

2.7675

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.814%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2948

smaller = more stable mixing

VEC

10.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.427

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8079

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflrl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294601

Reference Citation

The crystal structure and related material properties of Ho4Zn3Ni10Ir were obtained from the Materials Project database (MP-ID: mp-3294601, 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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Ho4Zn3Ni10Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99942733
_cell_length_b   4.99942825
_cell_length_c   12.34604404
_cell_angle_alpha   78.31852028
_cell_angle_beta   78.31850776
_cell_angle_gamma   60.00000346
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho4Zn3Ni10Ir
_chemical_formula_sum   'Ho4 Zn3 Ni10 Ir1'
_cell_volume   259.83236938
_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  0.95424602  0.95424602  0.13725994  1.0
  Ho  Ho1  1  0.05084847  0.05084847  0.84745660  1.0
  Ho  Ho2  1  0.85423393  0.85423393  0.43729921  1.0
  Ho  Ho3  1  0.14678730  0.14678730  0.55963911  1.0
  Zn  Zn4  1  0.72071090  0.72071090  0.83786629  1.0
  Zn  Zn5  1  0.27831225  0.27831225  0.16506224  1.0
  Zn  Zn6  1  0.61129516  0.61129516  0.16611552  1.0
  Ni  Ni7  1  0.38725760  0.38725760  0.83822721  1.0
  Ni  Ni8  1  0.00262620  0.49831828  0.00073624  1.0
  Ni  Ni9  1  0.49831828  0.00262620  0.00073624  1.0
  Ni  Ni10  1  0.49831828  0.49831828  0.00073624  1.0
  Ni  Ni11  1  0.38904001  0.38904001  0.32800837  1.0
  Ni  Ni12  1  0.89391261  0.38904001  0.32800837  1.0
  Ni  Ni13  1  0.38904001  0.89391261  0.32800837  1.0
  Ni  Ni14  1  0.60811978  0.60811978  0.67473109  1.0
  Ni  Ni15  1  0.10902836  0.60811978  0.67473109  1.0
  Ni  Ni16  1  0.60811978  0.10902836  0.67473109  1.0
  Ir  Ir17  1  0.49978408  0.49978408  0.50064776  1.0

Get direct link