TcIr3Rh5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202237 · Space group: Fmm2 (#42)

Materials Project API

Basic Information

Formula

TcIr3Rh5

MP-ID

mp-3202237

Elements

Sites

Density

15.6937

g/cm³

Volume

125.83

Å³

Cell a

6.0459

Cell b

6.0459

Cell c

6.0497

α Angle

95.73

β Angle

95.73

γ Angle

143.15

Space Group

Fmm2

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
15.44	5.7400	6.3	(0,0,1)
21.91	4.0574	4.2	(1,-1,1)
25.77	3.4574	7.1	(1,0,0)
34.07	2.6312	2.5	(2,-1,0)
34.96	2.5667	1.6	(1,-1,2)
40.87	2.2079	100.0	(2,-1,1)
40.87	2.2079	33.3	(1,-2,2)
44.67	2.0287	1.1	(2,-2,2)
46.86	1.9389	1.2	(3,-2,0)
47.52	1.9133	21.5	(0,0,3)
47.56	1.9120	21.5	(3,-3,0)
47.59	1.9108	21.6	(1,1,-1)
69.50	1.3525	13.6	(3,-3,3)
69.53	1.3520	6.8	(1,1,2)
69.53	1.3520	6.8	(1,1,-4)
69.55	1.3516	6.8	(4,-2,-1)
69.55	1.3516	6.8	(2,-4,1)
83.87	1.1536	4.1	(2,-1,4)
83.87	1.1536	4.1	(1,-2,-4)
83.87	1.1536	8.2	(2,-1,-5)
83.92	1.1530	8.2	(5,-4,1)
83.92	1.1530	8.2	(5,-4,-2)
83.97	1.1525	8.3	(3,0,0)
83.97	1.1525	8.3	(3,0,-3)

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Energy Properties

Formation Energy/atom

-0.10555

eV/atom

Energy/atom

-33.85264

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-33.8526

eV/atom

Volume/atom

13.98

Å³

c/a Ratio

1.0006

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 · 0.556

Element Family

4d-TM

Solute Fraction

0.444

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9369

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.7893

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

0.680%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1159

smaller = more stable mixing

VEC

8.556

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8528

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.543

Family

Rh-rich Multi-Component

Matrix Element

Rh · 0.556

Related Tasks

Related computation task IDs (1)

aaahafaz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202237

Reference Citation

The crystal structure and related material properties of TcIr3Rh5 were obtained from the Materials Project database (MP-ID: mp-3202237, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_TcIr3Rh5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.04588143
_cell_length_b   6.04588125
_cell_length_c   6.04971918
_cell_angle_alpha   95.72915989
_cell_angle_beta   95.72916291
_cell_angle_gamma   143.15118514
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcIr3Rh5
_chemical_formula_sum   'Tc1 Ir3 Rh5'
_cell_volume   125.82618662
_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
  Tc  Tc0  1  0.00164721  0.00164721  0.00329442  1.0
  Ir  Ir1  1  0.66335887  0.33644027  0.99980014  1.0
  Ir  Ir2  1  0.33644027  0.66335887  0.99980014  1.0
  Ir  Ir3  1  0.66250545  0.66250545  0.32501189  1.0
  Rh  Rh4  1  0.32882871  0.00009185  0.32891956  1.0
  Rh  Rh5  1  0.00009185  0.32882871  0.32891956  1.0
  Rh  Rh6  1  0.67010240  0.00086964  0.67097204  1.0
  Rh  Rh7  1  0.00086964  0.67010240  0.67097204  1.0
  Rh  Rh8  1  0.33615560  0.33615560  0.67231020  1.0

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