Tc(Ir3Rh)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3200699 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Tc(Ir3Rh)2

MP-ID

mp-3200699

Elements

Sites

Density

19.0054

g/cm³

Volume

127.31

Å³

Cell a

6.0727

Cell b

6.0727

Cell c

6.0709

α Angle

95.74

β Angle

95.71

γ Angle

143.18

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
15.38	5.7618	4.2	(1,-1,0)
15.38	5.7599	5.7	(0,0,1)
21.81	4.0742	2.2	(1,-1,1)
25.67	3.4707	1.8	(1,0,0)
25.67	3.4707	1.8	(0,1,-1)
31.04	2.8809	1.6	(2,-2,0)
33.93	2.6421	1.6	(1,-2,1)
40.70	2.2167	100.0	(2,-1,1)
40.71	2.2163	50.0	(1,-2,-1)
40.71	2.2163	50.0	(2,-1,-2)
47.33	1.9206	32.5	(3,-3,0)
47.35	1.9200	32.4	(0,0,3)
47.40	1.9181	32.5	(1,1,-1)
69.17	1.3581	10.4	(3,-3,3)
69.20	1.3576	10.4	(3,-3,-3)
69.23	1.3572	10.5	(2,-4,1)
69.23	1.3572	10.5	(4,-2,-1)
69.24	1.3570	10.5	(1,1,2)
69.24	1.3570	10.5	(1,1,-4)
83.47	1.1581	12.7	(4,-5,2)
83.49	1.1579	6.3	(4,-5,-1)
83.49	1.1579	6.3	(5,-4,-2)
83.49	1.1578	6.3	(2,-1,4)
83.49	1.1578	6.3	(1,-2,5)

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Energy Properties

Formation Energy/atom

-0.11199

eV/atom

Energy/atom

-43.26679

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-43.2668

eV/atom

Volume/atom

14.15

Å³

c/a Ratio

0.9997

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 · 0.667

Element Family

5d-TM

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8487

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0560

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

0.614%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1057

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

0.7725

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.605

Family

Ir-rich Multi-Component

Matrix Element

Ir · 0.667

Related Tasks

Related computation task IDs (1)

aaahactv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3200699

Reference Citation

The crystal structure and related material properties of Tc(Ir3Rh)2 were obtained from the Materials Project database (MP-ID: mp-3200699, 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(Ir3Rh)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.07264757
_cell_length_b   6.07264805
_cell_length_c   6.07089718
_cell_angle_alpha   95.74409400
_cell_angle_beta   95.71021981
_cell_angle_gamma   143.17544717
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tc(Ir3Rh)2
_chemical_formula_sum   'Tc1 Ir6 Rh2'
_cell_volume   127.31111086
_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  0.00165726  0.00263693  0.00429420  1.0
  Ir  Ir1  1  0.66359485  0.33707607  0.00067292  1.0
  Ir  Ir2  1  0.33654868  0.66325403  0.99980370  1.0
  Ir  Ir3  1  0.66225377  0.66275055  0.32500531  1.0
  Ir  Ir4  1  0.33019635  0.99890639  0.32910274  1.0
  Ir  Ir5  1  0.00004995  0.33074037  0.33079032  1.0
  Ir  Ir6  1  0.66866323  0.00018707  0.66885030  1.0
  Rh  Rh7  1  0.00106174  0.66767143  0.66873217  1.0
  Rh  Rh8  1  0.33597418  0.33677616  0.67274835  1.0

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