Ho2NiIr

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-977379 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Ho2NiIr

MP-ID

mp-977379

Elements

Sites

Density

12.6615

g/cm³

Volume

76.17

Å³

Cell a

4.7580

Cell b

4.7580

Cell c

4.7580

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 10)

2θ	d (Å)	I	hkl
22.89	3.8849	10.7	(1,1,1)
26.49	3.3644	1.9	(1,1,0)
37.82	2.3790	100.0	(2,1,1)
44.67	2.0288	5.8	(2,2,1)
54.55	1.6822	17.4	(2,2,0)
59.92	1.5437	2.6	(3,2,2)
68.29	1.3735	35.2	(2,-1,-1)
73.07	1.2950	2.0	(3,3,3)
80.80	1.1895	11.1	(4,2,2)
85.34	1.1374	2.1	(4,3,2)

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Energy Properties

Formation Energy/atom

-0.67463

eV/atom

Energy/atom

-6.62811

eV/atom

Energy above Hull

0.0212

eV/atom

Uncorrected Energy

-33.2558

eV/atom

Volume/atom

19.04

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0006

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ho · 0.500

Element Family

Lanthanide

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

4.9856

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.014%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4251

smaller = more stable mixing

VEC

10.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.439

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.495

Family

Ho-rich Multi-Component

Matrix Element

Ho · 0.500

Related Tasks

Related computation task IDs (5)

aaadnzfm aaadwkjg aaaegwqu aaaetgmp aaafxewa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-977379

Reference Citation

The crystal structure and related material properties of Ho2NiIr were obtained from the Materials Project database (MP-ID: mp-977379, 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

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Raw CIF Data

# generated using pymatgen
data_Ho2NiIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.75803726
_cell_length_b   4.75803726
_cell_length_c   4.75803726
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho2NiIr
_chemical_formula_sum   'Ho2 Ni1 Ir1'
_cell_volume   76.16729239
_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  -0.00000000  -0.00000000  0.00000000  1.0
  Ho  Ho1  1  0.50000000  0.50000000  0.50000000  1.0
  Ni  Ni2  1  0.75000000  0.75000000  0.75000000  1.0
  Ir  Ir3  1  0.25000000  0.25000000  0.25000000  1.0

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