Th2B(Ir2Rh)2

High-Entropy Materials HEA

MP-ID: mp-3249677 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

Th2B(Ir2Rh)2

MP-ID

mp-3249677

Elements

Sites

Density

16.2642

g/cm³

Volume

148.00

Å³

Cell a

5.9291

Cell b

5.9291

Cell c

5.9565

α Angle

59.85

β Angle

59.85

γ Angle

60.25

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
18.30	4.8490	11.4	(1,1,1)
21.28	4.1748	7.1	(1,1,0)
30.00	2.9782	3.9	(1,1,2)
30.03	2.9758	3.8	(1,-1,0)
35.39	2.5363	2.3	(2,0,1)
35.39	2.5363	2.3	(0,2,1)
35.61	2.5215	1.2	(2,2,1)
35.61	2.5215	1.2	(1,1,-1)
37.08	2.4245	73.6	(2,2,2)
37.08	2.4245	73.6	(0,0,2)
37.10	2.4232	73.5	(2,0,0)
37.10	2.4232	73.5	(0,2,0)
42.97	2.1051	100.0	(2,0,2)
43.35	2.0874	48.8	(2,2,0)
47.25	1.9238	1.3	(2,0,-1)
48.43	1.8796	2.0	(1,-1,-2)
56.82	1.6202	1.1	(3,1,3)
62.36	1.4891	16.7	(2,2,4)
62.41	1.4879	16.6	(2,-2,0)
62.68	1.4822	16.4	(4,2,2)
62.68	1.4822	16.4	(2,0,-2)
62.68	1.4822	16.4	(2,4,2)
62.68	1.4822	16.4	(0,2,-2)
74.84	1.2687	9.6	(4,2,4)

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Energy Properties

Formation Energy/atom

-0.85371

eV/atom

Energy/atom

-46.63224

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-46.6322

eV/atom

Volume/atom

16.44

Å³

c/a Ratio

1.0046

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

5.7293

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.159%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3798

smaller = more stable mixing

VEC

6.778

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)

aaahcxfp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249677

Reference Citation

The crystal structure and related material properties of Th2B(Ir2Rh)2 were obtained from the Materials Project database (MP-ID: mp-3249677, 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_Th2B(Ir2Rh)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.92907741
_cell_length_b   5.92907609
_cell_length_c   5.95647056
_cell_angle_alpha   59.84703063
_cell_angle_beta   59.84703801
_cell_angle_gamma   60.25138235
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th2B(Ir2Rh)2
_chemical_formula_sum   'Th2 B1 Ir4 Rh2'
_cell_volume   147.99756918
_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
  Th  Th0  1  0.75000576  0.75000576  0.75003983  1.0
  Th  Th1  1  0.24999424  0.24999424  0.25005234  1.0
  B  B2  1  0.50000000  0.50000000  0.49882419  1.0
  Ir  Ir3  1  0.75557103  0.75557103  0.24537440  1.0
  Ir  Ir4  1  0.75707423  0.24292577  0.24342788  1.0
  Ir  Ir5  1  0.24292577  0.75707423  0.24342788  1.0
  Ir  Ir6  1  0.24442897  0.24442897  0.75651746  1.0
  Rh  Rh7  1  0.75553671  0.24446329  0.75616751  1.0
  Rh  Rh8  1  0.24446329  0.75553671  0.75616751  1.0

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