CaDy(NiIr)2

High-Entropy Materials HEA

MP-ID: mp-3252311 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

CaDy(NiIr)2

MP-ID

mp-3252311

Elements

Sites

Density

11.9498

g/cm³

Volume

97.88

Å³

Cell a

5.3302

Cell b

5.1668

Cell c

5.1668

α Angle

58.54

β Angle

58.95

γ Angle

58.95

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
20.66	4.2985	6.5	(1,0,0)
21.42	4.1487	27.4	(0,0,1)
21.42	4.1487	27.4	(0,1,0)
24.27	3.6668	9.2	(1,1,0)
24.49	3.6348	23.9	(0,1,1)
34.75	2.5814	16.5	(1,0,-1)
34.75	2.5814	5.5	(1,2,1)
35.54	2.5262	25.4	(0,1,-1)
40.22	2.2423	100.0	(2,1,0)
40.91	2.2059	14.0	(1,-1,-1)
41.32	2.1849	23.1	(0,1,2)
41.32	2.1849	23.1	(0,2,1)
41.46	2.1779	20.0	(1,0,2)
41.46	2.1779	6.7	(1,2,0)
42.04	2.1493	21.6	(2,0,0)
42.04	2.1493	21.6	(2,2,2)
43.63	2.0744	19.4	(0,0,2)
43.63	2.0744	19.4	(0,2,0)
49.73	1.8334	4.6	(2,0,2)
49.73	1.8334	4.6	(2,2,0)
50.20	1.8174	4.5	(0,2,2)
54.29	1.6897	4.8	(2,0,-1)
54.29	1.6897	4.8	(2,3,2)
54.77	1.6761	1.0	(3,2,1)

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Energy Properties

Formation Energy/atom

-0.56738

eV/atom

Energy/atom

-28.51775

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.5178

eV/atom

Volume/atom

16.31

Å³

c/a Ratio

0.9693

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0087

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000090

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

1.2116

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.558%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4653

smaller = more stable mixing

VEC

8.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-17.837

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdbcx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252311

Reference Citation

The crystal structure and related material properties of CaDy(NiIr)2 were obtained from the Materials Project database (MP-ID: mp-3252311, 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_CaDy(NiIr)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33018972
_cell_length_b   5.16678884
_cell_length_c   5.16679001
_cell_angle_alpha   58.53932072
_cell_angle_beta   58.94822421
_cell_angle_gamma   58.94822553
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaDy(NiIr)2
_chemical_formula_sum   'Ca1 Dy1 Ni2 Ir2'
_cell_volume   97.88332029
_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
  Ca  Ca0  1  0.75197941  0.74802059  0.74802059  1.0
  Dy  Dy1  1  0.50017086  0.49982914  0.49982914  1.0
  Ni  Ni2  1  0.12451441  0.62560981  0.12536137  1.0
  Ni  Ni3  1  0.12451441  0.12536137  0.62560981  1.0
  Ir  Ir4  1  0.62473706  0.12558954  0.12558954  1.0
  Ir  Ir5  1  0.12408385  0.12558954  0.12558954  1.0

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