CaTb(NiIr)2

High-Entropy Materials HEA

MP-ID: mp-3248657 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

CaTb(NiIr)2

MP-ID

mp-3248657

Elements

Sites

Density

11.8346

g/cm³

Volume

98.33

Å³

Cell a

5.0663

Cell b

5.1746

Cell c

5.1746

α Angle

62.02

β Angle

60.69

γ Angle

60.69

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
20.65	4.3016	6.2	(0,0,1)
20.65	4.3016	6.2	(0,1,0)
21.37	4.1586	56.0	(1,1,1)
21.37	4.1586	56.0	(1,0,0)
24.23	3.6726	17.9	(1,1,0)
24.45	3.6405	47.8	(0,1,1)
34.70	2.5855	10.8	(1,1,2)
34.70	2.5855	21.6	(1,0,-1)
34.70	2.5855	10.8	(1,-1,0)
35.44	2.5332	51.0	(2,1,1)
40.18	2.2443	100.0	(1,1,-1)
40.18	2.2443	100.0	(1,2,0)
40.85	2.2089	13.9	(0,1,2)
40.85	2.2089	13.9	(0,2,1)
41.25	2.1888	46.5	(1,2,2)
41.25	2.1888	46.5	(1,-1,-1)
41.36	2.1828	26.6	(2,1,2)
41.36	2.1828	26.6	(2,2,1)
42.01	2.1508	43.5	(0,0,2)
42.01	2.1508	43.5	(0,2,0)
43.52	2.0793	39.2	(2,2,2)
43.52	2.0793	39.2	(2,0,0)
49.65	1.8363	18.9	(2,2,0)
50.11	1.8203	9.2	(0,2,2)

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Energy Properties

Formation Energy/atom

-0.56317

eV/atom

Energy/atom

-28.38764

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.3876

eV/atom

Volume/atom

16.39

Å³

c/a Ratio

1.0214

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0162

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000170

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

1.2063

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.558%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4892

smaller = more stable mixing

VEC

8.167

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)

aaahcvsj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248657

Reference Citation

The crystal structure and related material properties of CaTb(NiIr)2 were obtained from the Materials Project database (MP-ID: mp-3248657, 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_CaTb(NiIr)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06633510
_cell_length_b   5.17459100
_cell_length_c   5.17459246
_cell_angle_alpha   62.01659745
_cell_angle_beta   60.68967498
_cell_angle_gamma   60.68966237
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTb(NiIr)2
_chemical_formula_sum   'Ca1 Tb1 Ni2 Ir2'
_cell_volume   98.33420444
_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  0.00180932  0.99819068  0.99819068  1.0
  Tb  Tb1  1  0.25031190  0.24968810  0.24968810  1.0
  Ni  Ni2  1  0.62463934  0.62550814  0.62550814  1.0
  Ni  Ni3  1  0.12434439  0.62550814  0.62550814  1.0
  Ir  Ir4  1  0.62444703  0.12521461  0.62589133  1.0
  Ir  Ir5  1  0.62444703  0.62589133  0.12521461  1.0

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