Tm2B(IrRh2)2

High-Entropy Materials HEA

MP-ID: mp-3246927 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

Tm2B(IrRh2)2

MP-ID

mp-3246927

Elements

Sites

Density

14.1687

g/cm³

Volume

134.16

Å³

Cell a

5.7512

Cell b

5.7512

Cell c

5.7351

α Angle

60.09

β Angle

60.09

γ Angle

59.84

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
18.92	4.6911	12.4	(1,1,1)
21.91	4.0562	4.0	(1,0,1)
31.10	2.8756	2.5	(2,1,1)
31.10	2.8756	2.5	(1,0,-1)
36.58	2.4562	2.5	(2,2,1)
36.72	2.4474	4.9	(2,0,1)
38.37	2.3462	100.0	(2,0,0)
38.38	2.3455	50.0	(2,2,2)
38.38	2.3455	50.0	(0,0,2)
44.44	2.0386	33.9	(2,2,0)
44.68	2.0281	66.5	(2,0,2)
48.81	1.8658	2.0	(3,1,1)
48.94	1.8612	1.4	(2,2,3)
59.17	1.5614	1.3	(1,3,3)
64.85	1.4378	10.8	(4,2,2)
64.85	1.4378	21.7	(2,4,2)
64.85	1.4378	10.8	(0,2,-2)
65.02	1.4344	10.7	(2,-2,0)
65.05	1.4338	10.7	(2,2,4)
77.76	1.2282	6.3	(4,2,0)
77.76	1.2282	6.3	(2,4,0)
77.76	1.2281	6.3	(4,4,2)
77.76	1.2281	6.3	(2,2,-2)
78.10	1.2237	18.4	(4,0,2)

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Energy Properties

Formation Energy/atom

-0.83939

eV/atom

Energy/atom

-31.82295

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.8230

eV/atom

Volume/atom

14.91

Å³

c/a Ratio

0.9972

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Rh · 0.444

Element Family

4d-TM

Solute Fraction

0.556

Interstitial Fraction

0.111

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2730

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5840

J/mol·K

Ω Parameter

5.5393

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.184%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4109

smaller = more stable mixing

VEC

9.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.333

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9183

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahctdv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3246927

Reference Citation

The crystal structure and related material properties of Tm2B(IrRh2)2 were obtained from the Materials Project database (MP-ID: mp-3246927, 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_Tm2B(IrRh2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75119072
_cell_length_b   5.75119022
_cell_length_c   5.73506614
_cell_angle_alpha   60.09268810
_cell_angle_beta   60.09269094
_cell_angle_gamma   59.84221259
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm2B(IrRh2)2
_chemical_formula_sum   'Tm2 B1 Ir2 Rh4'
_cell_volume   134.16028066
_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
  Tm  Tm0  1  0.75032381  0.75032381  0.74996808  1.0
  Tm  Tm1  1  0.24967619  0.24967619  0.25061470  1.0
  B  B2  1  0.00000000  0.00000000  0.99866427  1.0
  Ir  Ir3  1  0.74044454  0.25955546  0.74166888  1.0
  Ir  Ir4  1  0.25955546  0.74044454  0.74166888  1.0
  Rh  Rh5  1  0.74187909  0.74187909  0.25878427  1.0
  Rh  Rh6  1  0.25732449  0.74267551  0.25804423  1.0
  Rh  Rh7  1  0.74267551  0.25732449  0.25804423  1.0
  Rh  Rh8  1  0.25812091  0.25812091  0.74254145  1.0

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