CaTm(NiIr)2

High-Entropy Materials HEA

MP-ID: mp-3247166 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

CaTm(NiIr)2

MP-ID

mp-3247166

Elements

Sites

Density

12.1931

g/cm³

Volume

96.81

Å³

Cell a

5.1488

Cell b

5.1488

Cell c

5.0226

α Angle

60.81

β Angle

60.81

γ Angle

62.20

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
20.71	4.2881	7.5	(1,0,0)
21.53	4.1281	51.8	(1,1,1)
24.37	3.6519	10.1	(1,0,1)
24.57	3.6235	24.0	(1,1,0)
34.88	2.5722	23.0	(2,1,1)
35.75	2.5113	25.5	(1,1,2)
40.34	2.2358	100.0	(2,0,1)
41.04	2.1995	7.2	(2,1,0)
41.04	2.1995	7.2	(1,2,0)
41.48	2.1769	23.0	(2,2,1)
41.48	2.1769	23.0	(1,1,-1)
41.68	2.1670	27.0	(2,1,2)
42.15	2.1441	21.2	(2,0,0)
42.15	2.1441	21.2	(0,2,0)
43.86	2.0640	19.0	(2,2,2)
43.86	2.0640	19.0	(0,0,2)
49.95	1.8260	8.5	(2,0,2)
50.37	1.8117	4.1	(2,2,0)
54.47	1.6846	2.3	(3,1,1)
54.47	1.6846	4.6	(2,0,-1)
54.47	1.6846	2.3	(0,2,-1)
54.91	1.6720	1.2	(2,-1,1)
56.41	1.6312	4.2	(2,2,3)
56.43	1.6306	8.1	(3,1,2)

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Energy Properties

Formation Energy/atom

-0.57700

eV/atom

Energy/atom

-29.05058

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.0506

eV/atom

Volume/atom

16.13

Å³

c/a Ratio

0.9755

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0061

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000060

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

1.2258

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.558%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4598

smaller = more stable mixing

VEC

8.833

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)

aaahctna

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3247166

Reference Citation

The crystal structure and related material properties of CaTm(NiIr)2 were obtained from the Materials Project database (MP-ID: mp-3247166, 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_CaTm(NiIr)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14876029
_cell_length_b   5.14875975
_cell_length_c   5.02258067
_cell_angle_alpha   60.80741098
_cell_angle_beta   60.80741431
_cell_angle_gamma   62.20358553
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTm(NiIr)2
_chemical_formula_sum   'Ca1 Tm1 Ni2 Ir2'
_cell_volume   96.80628794
_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  0.00232898  0.00232898  0.99767102  1.0
  Tm  Tm1  1  0.74967392  0.74967392  0.75032608  1.0
  Ni  Ni2  1  0.37471611  0.37471611  0.37521703  1.0
  Ni  Ni3  1  0.37471611  0.37471611  0.87535175  1.0
  Ir  Ir4  1  0.87440172  0.37416517  0.37571706  1.0
  Ir  Ir5  1  0.37416517  0.87440172  0.37571706  1.0

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