Tb2B4Ir3Rh2

High-Entropy Materials HEA

MP-ID: mp-3249889 · Space group: Fmmm (#69)

Materials Project API

Basic Information

Formula

Tb2B4Ir3Rh2

MP-ID

mp-3249889

Elements

Sites

Density

12.5695

g/cm³

Volume

151.07

Å³

Cell a

7.4884

Cell b

6.3040

Cell c

5.5854

α Angle

77.82

β Angle

55.37

γ Angle

46.81

Space Group

Fmmm

Point Group

mmm

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
18.20	4.8750	2.8	(1,0,1)
24.05	3.7005	23.3	(0,1,-1)
30.15	2.9643	31.6	(2,2,1)
30.15	2.9643	31.6	(1,1,-1)
31.48	2.8421	14.4	(2,2,0)
36.56	2.4579	7.9	(1,2,1)
36.60	2.4553	43.3	(1,2,-1)
36.88	2.4375	52.4	(2,0,2)
37.81	2.3793	100.0	(1,1,2)
40.12	2.2476	34.9	(3,2,2)
44.15	2.0515	8.4	(3,2,0)
46.14	1.9673	12.6	(2,3,1)
46.14	1.9673	12.6	(2,1,-1)
49.25	1.8502	10.4	(0,2,-2)
49.99	1.8244	19.0	(3,3,2)
51.76	1.7660	9.8	(2,3,-1)
51.86	1.7629	6.1	(1,3,-1)
52.90	1.7307	1.5	(3,2,3)
52.90	1.7307	4.5	(1,-2,1)
55.62	1.6523	9.1	(4,2,3)
55.62	1.6523	3.0	(4,1,2)
56.99	1.6160	5.4	(2,3,2)
56.99	1.6160	5.4	(2,0,-1)
59.13	1.5624	2.1	(2,-1,3)

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Energy Properties

Formation Energy/atom

-0.85782

eV/atom

Energy/atom

-27.87498

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.8750

eV/atom

Volume/atom

13.73

Å³

c/a Ratio

0.7459

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

B · 0.364

Element Family

Metalloid-Nonmetal

Solute Fraction

0.636

Interstitial Fraction

0.364

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3421

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.1583

J/mol·K

Ω Parameter

2.5714

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

24.420%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4137

smaller = more stable mixing

VEC

6.818

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.998

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9681

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcxnt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249889

Reference Citation

The crystal structure and related material properties of Tb2B4Ir3Rh2 were obtained from the Materials Project database (MP-ID: mp-3249889, 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_Tb2B4Ir3Rh2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.48835585
_cell_length_b   6.30404429
_cell_length_c   5.58535172
_cell_angle_alpha   77.81662280
_cell_angle_beta   55.37468618
_cell_angle_gamma   46.80868533
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb2B4Ir3Rh2
_chemical_formula_sum   'Tb2 B4 Ir3 Rh2'
_cell_volume   151.07404387
_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  0.85956997  0.85956997  0.14043003  1.0
  Tb  Tb1  1  0.14043003  0.14043003  0.85956997  1.0
  B  B2  1  0.78811609  0.47957134  0.52042866  1.0
  B  B3  1  0.21188391  0.52042866  0.47957134  1.0
  B  B4  1  0.52042866  0.21188391  0.78811609  1.0
  B  B5  1  0.47957134  0.78811609  0.21188391  1.0
  Ir  Ir6  1  0.75000000  0.75000000  0.75000000  1.0
  Ir  Ir7  1  0.50000000  0.50000000  0.50000000  1.0
  Ir  Ir8  1  0.25000000  0.25000000  0.25000000  1.0
  Rh  Rh9  1  0.50000000  0.50000000  0.00000000  1.0
  Rh  Rh10  1  0.00000000  0.00000000  0.50000000  1.0

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