Re5TcIr2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201990 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Re5TcIr2

MP-ID

mp-3201990

Elements

Sites

Density

20.1741

g/cm³

Volume

116.34

Å³

Cell a

5.5361

Cell b

5.5358

Cell c

4.3836

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

Amm2

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 21)

2θ	d (Å)	I	hkl
18.51	4.7943	1.3	(1,0,-1,0)
18.51	4.7941	1.4	(0,1,-1,0)
27.57	3.2352	2.8	(1,0,-1,1)
37.52	2.3972	24.7	(2,0,-2,0)
37.52	2.3971	12.2	(0,2,-2,0)
41.19	2.1918	37.9	(0,0,0,2)
43.00	2.1032	100.0	(2,0,-2,1)
43.01	2.1032	50.3	(0,2,-2,1)
56.93	1.6176	15.0	(2,0,-2,2)
56.93	1.6175	7.4	(0,2,-2,2)
67.70	1.3840	8.7	(4,-2,-2,0)
67.70	1.3840	17.3	(2,2,-4,0)
76.32	1.2477	18.8	(2,0,-2,3)
76.32	1.2477	9.4	(0,2,-2,3)
80.06	1.1986	2.7	(4,0,-4,0)
80.07	1.1985	1.4	(0,4,-4,0)
82.41	1.1702	10.2	(4,-2,-2,2)
82.42	1.1702	20.5	(2,2,-4,2)
83.64	1.1562	14.8	(4,0,-4,1)
83.65	1.1561	7.3	(0,4,-4,1)
89.41	1.0959	4.4	(0,0,0,4)

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Energy Properties

Formation Energy/atom

-0.23987

eV/atom

Energy/atom

-49.33192

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-49.3319

eV/atom

Volume/atom

14.54

Å³

c/a Ratio

0.7918

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

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

Re · 0.625

Element Family

5d-TM

Solute Fraction

0.375

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9003

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4847

J/mol·K

Ω Parameter

2.9391

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

0.518%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1299

smaller = more stable mixing

VEC

7.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.023

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8194

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.573

Family

Re-rich Multi-Component

Matrix Element

Re · 0.625

Related Tasks

Related computation task IDs (1)

aaahaerm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201990

Reference Citation

The crystal structure and related material properties of Re5TcIr2 were obtained from the Materials Project database (MP-ID: mp-3201990, 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_Re5TcIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.53612220
_cell_length_b   5.53584213
_cell_length_c   4.38357810
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00167360
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Re5TcIr2
_chemical_formula_sum   'Re5 Tc1 Ir2'
_cell_volume   116.34331124
_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
  Re  Re0  1  0.83984555  0.16315865  0.75000000  1.0
  Re  Re1  1  0.32331410  0.16315865  0.75000000  1.0
  Re  Re2  1  0.83839657  0.67679315  0.75000000  1.0
  Re  Re3  1  0.16250525  0.83907747  0.25000000  1.0
  Re  Re4  1  0.67657121  0.83907747  0.25000000  1.0
  Tc  Tc5  1  0.16089497  0.32179095  0.25000000  1.0
  Ir  Ir6  1  0.66573703  0.33147307  0.25000000  1.0
  Ir  Ir7  1  0.33273530  0.66547060  0.75000000  1.0

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