TbHo(NiIr)2

High-Entropy Materials HEA

MP-ID: mp-3249416 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

TbHo(NiIr)2

MP-ID

mp-3249416

Elements

Sites

Density

14.0029

g/cm³

Volume

97.91

Å³

Cell a

5.3659

Cell b

5.1701

Cell c

5.1701

α Angle

58.00

β Angle

58.74

γ Angle

58.74

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
20.56	4.3193	3.9	(1,1,1)
20.56	4.3193	3.9	(1,0,0)
21.52	4.1288	9.3	(0,1,0)
21.52	4.1288	9.3	(0,0,1)
24.46	3.6399	21.5	(0,1,1)
34.74	2.5820	40.7	(1,2,1)
34.74	2.5820	13.6	(1,0,-1)
35.82	2.5065	39.3	(0,1,-1)
40.08	2.2497	100.0	(2,2,1)
40.08	2.2497	33.3	(2,1,0)
40.81	2.2110	11.7	(1,2,2)
40.81	2.2110	11.7	(1,-1,-1)
41.34	2.1842	28.7	(0,2,1)
41.34	2.1842	28.7	(0,1,2)
41.66	2.1680	39.8	(1,1,-1)
41.83	2.1597	39.1	(2,2,2)
43.86	2.0644	18.9	(0,2,0)
43.86	2.0644	18.9	(0,0,2)
49.78	1.8316	1.7	(2,0,2)
49.78	1.8316	1.7	(2,2,0)
50.12	1.8200	1.7	(0,2,2)
54.15	1.6939	1.1	(2,3,2)
54.15	1.6939	3.2	(2,2,3)
56.22	1.6361	2.0	(2,3,1)

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Energy Properties

Formation Energy/atom

-0.72509

eV/atom

Energy/atom

-32.85675

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.8568

eV/atom

Volume/atom

16.32

Å³

c/a Ratio

0.9635

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0252

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000260

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

3.7054

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.015%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4375

smaller = more stable mixing

VEC

9.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.115

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcwvo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249416

Reference Citation

The crystal structure and related material properties of TbHo(NiIr)2 were obtained from the Materials Project database (MP-ID: mp-3249416, 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_TbHo(NiIr)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36590026
_cell_length_b   5.17011465
_cell_length_c   5.17011406
_cell_angle_alpha   58.00052485
_cell_angle_beta   58.73919050
_cell_angle_gamma   58.73919799
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbHo(NiIr)2
_chemical_formula_sum   'Tb1 Ho1 Ni2 Ir2'
_cell_volume   97.91311077
_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
  Tb  Tb0  1  0.75310319  0.74689681  0.74689681  1.0
  Ho  Ho1  1  0.49665866  0.50334134  0.50334134  1.0
  Ni  Ni2  1  0.12520851  0.62473610  0.12484588  1.0
  Ni  Ni3  1  0.12520851  0.12484588  0.62473610  1.0
  Ir  Ir4  1  0.12515345  0.12508944  0.12508944  1.0
  Ir  Ir5  1  0.62466667  0.12508944  0.12508944  1.0

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