DyY(NiIr)2

High-Entropy Materials HEA

MP-ID: mp-3247656 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

DyY(NiIr)2

MP-ID

mp-3247656

Elements

Sites

Density

12.7209

g/cm³

Volume

98.32

Å³

Cell a

5.1780

Cell b

5.1780

Cell c

5.0308

α Angle

60.94

β Angle

60.94

γ Angle

62.31

Space Group

Imm2

Point Group

mm2

Crystal System

Orthorhombic

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
20.57	4.3183	7.4	(1,0,0)
21.45	4.1417	63.1	(0,0,1)
24.27	3.6674	5.4	(1,0,1)
24.40	3.6481	39.9	(1,1,0)
34.68	2.5864	59.4	(1,0,-1)
35.69	2.5154	54.2	(1,1,2)
40.09	2.2493	100.0	(2,0,1)
40.09	2.2493	100.0	(1,-1,1)
40.74	2.2145	15.5	(2,1,0)
40.74	2.2145	15.5	(1,2,0)
41.23	2.1896	88.3	(1,1,-1)
41.55	2.1735	54.4	(1,0,2)
41.84	2.1592	71.7	(2,0,0)
43.71	2.0708	67.9	(0,0,2)
49.72	1.8337	11.4	(2,0,2)
50.00	1.8240	5.6	(2,2,0)
54.10	1.6953	6.5	(2,0,-1)
54.10	1.6953	6.5	(0,2,-1)
55.27	1.6622	1.5	(1,0,-2)
56.14	1.6384	15.7	(1,-1,2)
56.29	1.6343	5.1	(1,1,3)
56.33	1.6332	1.3	(2,1,-1)
60.59	1.5282	11.7	(2,-1,-1)
61.50	1.5077	11.6	(3,1,0)

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Energy Properties

Formation Energy/atom

-0.70674

eV/atom

Energy/atom

-30.86966

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.8697

eV/atom

Volume/atom

16.39

Å³

c/a Ratio

0.9716

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0548

J/mol·K

Ω Parameter

0.8993

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.749%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4110

smaller = more stable mixing

VEC

8.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-25.432

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcufw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3247656

Reference Citation

The crystal structure and related material properties of DyY(NiIr)2 were obtained from the Materials Project database (MP-ID: mp-3247656, 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_DyY(NiIr)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17795009
_cell_length_b   5.17794976
_cell_length_c   5.03076503
_cell_angle_alpha   60.93592941
_cell_angle_beta   60.93593143
_cell_angle_gamma   62.30750597
_symmetry_Int_Tables_number   1
_chemical_formula_structural   DyY(NiIr)2
_chemical_formula_sum   'Dy1 Y1 Ni2 Ir2'
_cell_volume   98.32346007
_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
  Dy  Dy0  1  0.49704974  0.49704974  0.50295026  1.0
  Y  Y1  1  0.75289463  0.75289463  0.74710537  1.0
  Ni  Ni2  1  0.12505458  0.12505458  0.12492733  1.0
  Ni  Ni3  1  0.12505458  0.12505458  0.62496450  1.0
  Ir  Ir4  1  0.62479471  0.12515276  0.12502627  1.0
  Ir  Ir5  1  0.12515276  0.62479471  0.12502627  1.0

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