Tm2B(Ir2Rh)2

High-Entropy Materials HEA

MP-ID: mp-3252454 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

Tm2B(Ir2Rh)2

MP-ID

mp-3252454

Elements

Sites

Density

16.2755

g/cm³

Volume

135.02

Å³

Cell a

5.7555

Cell b

5.7555

Cell c

5.7634

α Angle

59.95

β Angle

59.95

γ Angle

60.11

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
18.88	4.7012	9.7	(1,1,1)
21.87	4.0635	1.5	(1,1,0)
36.57	2.4574	2.8	(1,-1,1)
36.65	2.4517	2.0	(2,2,1)
38.28	2.3511	50.0	(2,0,0)
38.28	2.3511	50.0	(0,2,0)
38.29	2.3506	100.0	(2,2,2)
44.45	2.0380	67.2	(2,0,2)
44.60	2.0318	33.2	(2,2,0)
48.70	1.8696	1.0	(2,2,3)
48.76	1.8676	1.2	(3,1,1)
58.88	1.5686	1.4	(3,1,3)
64.67	1.4413	10.9	(2,-2,0)
64.69	1.4408	10.9	(2,2,4)
64.79	1.4389	10.9	(4,2,2)
64.79	1.4389	10.9	(2,0,-2)
64.79	1.4389	10.9	(2,4,2)
64.79	1.4389	10.9	(0,2,-2)
77.72	1.2287	12.6	(4,0,2)
77.72	1.2287	12.6	(0,4,2)
77.74	1.2285	12.6	(4,2,4)
77.74	1.2285	12.6	(2,4,4)
77.93	1.2259	6.2	(4,2,0)
77.93	1.2259	6.2	(2,4,0)

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Energy Properties

Formation Energy/atom

-0.83308

eV/atom

Energy/atom

-38.08845

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-38.0885

eV/atom

Volume/atom

15.00

Å³

c/a Ratio

1.0014

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

Ir · 0.444

Element Family

5d-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

5.5747

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.077%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4003

smaller = more stable mixing

VEC

9.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.518

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9183

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdbik

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252454

Reference Citation

The crystal structure and related material properties of Tm2B(Ir2Rh)2 were obtained from the Materials Project database (MP-ID: mp-3252454, 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(Ir2Rh)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75549163
_cell_length_b   5.75549049
_cell_length_c   5.76335272
_cell_angle_alpha   59.95479585
_cell_angle_beta   59.95480240
_cell_angle_gamma   60.11186615
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm2B(Ir2Rh)2
_chemical_formula_sum   'Tm2 B1 Ir4 Rh2'
_cell_volume   135.01848534
_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  0.74967575  0.74967575  0.75068991  1.0
  Tm  Tm1  1  0.25032425  0.25032425  0.25004242  1.0
  B  B2  1  0.50000000  0.50000000  0.49889795  1.0
  Ir  Ir3  1  0.75828045  0.75828045  0.24244119  1.0
  Ir  Ir4  1  0.75958246  0.24041754  0.24130463  1.0
  Ir  Ir5  1  0.24041754  0.75958246  0.24130463  1.0
  Ir  Ir6  1  0.24171955  0.24171955  0.75900210  1.0
  Rh  Rh7  1  0.75806429  0.24193571  0.75815809  1.0
  Rh  Rh8  1  0.24193571  0.75806429  0.75815809  1.0

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