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Re5TcIr2

High-Entropy Materials HEA Traditional Materials TRA

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

Basic Information

Formula
Re5TcIr2
MP-ID
mp-3201990
Elements
3
Sites
8
Density
20.1741
g/cm³
Volume
116.34
ų
Cell a
5.5361
Å
Cell b
5.5358
Å
Cell c
4.3836
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
Amm2
Point Group
-
Crystal System
Orthorhombic
Bravais Lattice
-
Stability
Yes
Packing Fraction
-

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 21)
2θd (Å)Ihkl
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
-
eV/atom
Volume/atom
-
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0004
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

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
1
Phase Tendency
SS

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.573
Family
Re-rich Multi-Component
Matrix Element
Re · 0.625

Related Tasks

Related computation task IDs (1)

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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
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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