TcPt5Rh3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201127 · Space group: Fmm2 (#42)

Materials Project API

Basic Information

Formula

TcPt5Rh3

MP-ID

mp-3201127

Elements

Sites

Density

17.4000

g/cm³

Volume

131.90

Å³

Cell a

6.1787

Cell b

6.1787

Cell c

6.1417

α Angle

95.61

β Angle

95.61

γ Angle

143.67

Space Group

Fmm2

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 24)

2θ	d (Å)	I	hkl
15.09	5.8708	5.6	(1,-1,0)
21.48	4.1374	1.2	(1,-1,1)
25.50	3.4926	1.6	(1,0,0)
30.45	2.9354	4.2	(2,-2,0)
33.63	2.6652	3.9	(1,0,1)
33.63	2.6652	3.9	(1,0,-2)
40.21	2.2427	33.3	(2,-1,1)
40.21	2.2427	100.0	(2,-1,-2)
46.40	1.9569	21.8	(3,-3,0)
46.73	1.9439	21.7	(0,0,3)
47.18	1.9263	21.4	(1,1,-1)
65.24	1.4301	1.5	(3,-4,-1)
67.97	1.3791	6.9	(3,-3,3)
67.97	1.3791	6.9	(3,-3,-3)
68.33	1.3728	6.9	(4,-2,-1)
68.33	1.3728	6.9	(2,-4,1)
68.59	1.3683	6.9	(1,1,2)
68.59	1.3683	6.9	(1,1,-4)
81.78	1.1776	4.1	(5,-4,1)
81.78	1.1776	4.1	(5,-4,-2)
81.78	1.1776	8.1	(4,-5,2)
82.27	1.1720	4.1	(2,-1,4)
82.27	1.1720	4.1	(1,-2,-4)
82.27	1.1720	8.3	(2,-1,-5)

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Energy Properties

Formation Energy/atom

-0.11956

eV/atom

Energy/atom

-39.65422

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-39.6542

eV/atom

Volume/atom

14.66

Å³

c/a Ratio

0.9940

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

Pt · 0.556

Element Family

5d-TM

Solute Fraction

0.444

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9369

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.7893

J/mol·K

Ω Parameter

0.9042

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

1.737%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1194

smaller = more stable mixing

VEC

9.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-18.519

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8528

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.543

Family

Pt-rich Multi-Component

Matrix Element

Pt · 0.556

Related Tasks

Related computation task IDs (1)

aaahadkh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201127

Reference Citation

The crystal structure and related material properties of TcPt5Rh3 were obtained from the Materials Project database (MP-ID: mp-3201127, 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_TcPt5Rh3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.17871944
_cell_length_b   6.17871831
_cell_length_c   6.14165669
_cell_angle_alpha   95.61160504
_cell_angle_beta   95.61160565
_cell_angle_gamma   143.66862598
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcPt5Rh3
_chemical_formula_sum   'Tc1 Pt5 Rh3'
_cell_volume   131.90171152
_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  0.00447673  0.99552327  1.00000000  1.0
  Pt  Pt1  1  0.33762269  0.66237731  1.00000000  1.0
  Pt  Pt2  1  0.00232048  0.32781670  0.33013618  1.0
  Pt  Pt3  1  0.99778304  0.67284109  0.67062412  1.0
  Pt  Pt4  1  0.67218330  0.99767952  0.66986382  1.0
  Pt  Pt5  1  0.32715891  0.00221696  0.32937588  1.0
  Rh  Rh6  1  0.34072588  0.33956690  0.68029278  1.0
  Rh  Rh7  1  0.66043310  0.65927412  0.31970722  1.0
  Rh  Rh8  1  0.65729687  0.34270313  0.00000000  1.0

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