Tc(IrRh)4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202272 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Tc(IrRh)4

MP-ID

mp-3202272

Elements

Sites

Density

16.8066

g/cm³

Volume

126.32

Å³

Cell a

6.0529

Cell b

6.0529

Cell c

6.0577

α Angle

95.77

β Angle

95.69

γ Angle

143.14

Space Group

Point Group

Crystal System

Monoclinic

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
15.42	5.7475	21.0	(0,0,1)
15.43	5.7425	3.9	(1,-1,0)
21.87	4.0638	7.3	(1,-1,1)
21.89	4.0608	2.1	(1,-1,-1)
25.73	3.4626	12.4	(0,1,-1)
25.73	3.4621	1.5	(0,1,0)
25.73	3.4621	1.5	(1,0,-1)
31.12	2.8737	2.1	(0,0,2)
31.15	2.8712	1.5	(2,-2,0)
34.02	2.6349	4.4	(1,-2,1)
34.03	2.6343	2.6	(1,-2,0)
34.03	2.6343	2.6	(2,-1,-1)
34.92	2.5692	2.9	(1,-1,-2)
34.94	2.5678	3.0	(2,-2,-1)
40.81	2.2113	100.0	(1,-2,2)
40.81	2.2113	100.0	(2,-1,1)
40.83	2.2102	99.9	(1,-2,-1)
40.83	2.2102	99.9	(2,-1,-2)
44.59	2.0319	1.8	(2,-2,2)
46.77	1.9422	1.1	(0,1,2)
46.77	1.9422	1.1	(1,0,-3)
46.80	1.9410	1.1	(2,-3,0)
46.80	1.9410	1.1	(3,-2,-1)
47.46	1.9158	64.7	(0,0,3)

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Energy Properties

Formation Energy/atom

-0.10813

eV/atom

Energy/atom

-36.99113

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-36.9911

eV/atom

Volume/atom

14.04

Å³

c/a Ratio

1.0008

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

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9650

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0227

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

0.698%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1133

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

0.8783

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.498

Family

Ir-rich Multi-Component

Matrix Element

Ir · 0.444

Related Tasks

Related computation task IDs (1)

aaahafci

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202272

Reference Citation

The crystal structure and related material properties of Tc(IrRh)4 were obtained from the Materials Project database (MP-ID: mp-3202272, 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_Tc(IrRh)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.05291731
_cell_length_b   6.05291839
_cell_length_c   6.05768907
_cell_angle_alpha   95.76924175
_cell_angle_beta   95.69450356
_cell_angle_gamma   143.13926031
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tc(IrRh)4
_chemical_formula_sum   'Tc1 Ir4 Rh4'
_cell_volume   126.31820220
_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  0.00225080  0.00173846  0.00398926  1.0
  Ir  Ir1  1  0.66397031  0.33655858  0.00052989  1.0
  Ir  Ir2  1  0.33698916  0.66350905  0.00049921  1.0
  Ir  Ir3  1  0.66308295  0.66222800  0.32531196  1.0
  Ir  Ir4  1  0.32889255  0.00020481  0.32909736  1.0
  Rh  Rh5  1  0.99883976  0.32969963  0.32853939  1.0
  Rh  Rh6  1  0.66944687  0.00091474  0.67036061  1.0
  Rh  Rh7  1  0.99985649  0.66906096  0.66891744  1.0
  Rh  Rh8  1  0.33667010  0.33608477  0.67275388  1.0

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