Re3Tc3Pd2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202466 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Re3Tc3Pd2

MP-ID

mp-3202466

Elements

Sites

Density

15.2355

g/cm³

Volume

116.13

Å³

Cell a

5.5257

Cell b

5.5257

Cell c

4.3916

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 22)

2θ	d (Å)	I	hkl
18.54	4.7854	5.5	(1,0,-1,0)
20.22	4.3916	7.9	(0,0,0,1)
27.57	3.2356	1.4	(1,0,-1,1)
37.59	2.3927	9.3	(0,2,-2,0)
37.59	2.3927	18.6	(2,0,-2,0)
38.50	2.3386	1.1	(2,-1,-1,1)
41.11	2.1958	25.3	(0,0,0,2)
43.05	2.1011	100.0	(2,0,-2,1)
45.45	1.9957	1.2	(1,0,-1,2)
56.92	1.6178	16.8	(2,0,-2,2)
61.89	1.4993	1.0	(3,0,-3,1)
67.84	1.3814	5.4	(2,-4,2,0)
67.84	1.3814	5.4	(2,2,-4,0)
67.84	1.3814	5.4	(4,-2,-2,0)
76.25	1.2487	18.4	(2,0,-2,3)
80.24	1.1964	2.0	(4,-4,0,0)
82.50	1.1693	12.7	(2,2,-4,2)
82.50	1.1693	6.3	(4,-2,-2,2)
83.81	1.1543	4.6	(0,4,-4,1)
83.81	1.1543	4.6	(4,-4,0,1)
83.81	1.1543	4.6	(4,0,-4,1)
89.20	1.0979	2.8	(0,0,0,4)

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Energy Properties

Formation Energy/atom

-0.07649

eV/atom

Energy/atom

-35.20733

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-35.2073

eV/atom

Volume/atom

14.52

Å³

c/a Ratio

0.7948

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

Re · 0.375

Element Family

5d-TM

Solute Fraction

0.625

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0822

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9974

J/mol·K

Ω Parameter

8.7555

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

0.711%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1299

smaller = more stable mixing

VEC

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.739

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9851

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.402

Family

Re-rich Multi-Component

Matrix Element

Re · 0.375

Related Tasks

Related computation task IDs (1)

aaahafju

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202466

Reference Citation

The crystal structure and related material properties of Re3Tc3Pd2 were obtained from the Materials Project database (MP-ID: mp-3202466, 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_Re3Tc3Pd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52571773
_cell_length_b   5.52571876
_cell_length_c   4.39160447
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999969
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Re3Tc3Pd2
_chemical_formula_sum   'Re3 Tc3 Pd2'
_cell_volume   116.12649664
_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  0.84142957  0.15857043  0.75000000  1.0
  Re  Re1  1  0.31714086  0.15857043  0.75000000  1.0
  Re  Re2  1  0.84142957  0.68285914  0.75000000  1.0
  Tc  Tc3  1  0.15783315  0.84216685  0.25000000  1.0
  Tc  Tc4  1  0.68433369  0.84216685  0.25000000  1.0
  Tc  Tc5  1  0.15783315  0.31566631  0.25000000  1.0
  Pd  Pd6  1  0.66666700  0.33333300  0.25000000  1.0
  Pd  Pd7  1  0.33333300  0.66666700  0.75000000  1.0

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