Ta2HRh6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202955 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Ta2HRh6

MP-ID

mp-3202955

Elements

Sites

Density

13.7982

g/cm³

Volume

117.98

Å³

Cell a

5.5052

Cell b

5.5052

Cell c

5.5052

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

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 23)

2θ	d (Å)	I	hkl
22.84	3.8928	8.5	(1,1,0)
32.53	2.7526	1.3	(1,-1,0)
32.53	2.7526	6.4	(2,1,1)
40.12	2.2475	33.3	(2,0,0)
40.12	2.2475	100.0	(0,2,0)
46.67	1.9464	43.3	(2,0,2)
46.67	1.9464	21.7	(2,2,0)
52.57	1.7409	1.0	(3,1,2)
52.57	1.7409	2.4	(3,2,1)
58.04	1.5892	1.3	(3,1,0)
58.04	1.5892	1.3	(3,3,2)
68.13	1.3763	6.9	(2,-2,0)
68.13	1.3763	6.9	(4,2,2)
68.13	1.3763	20.7	(2,4,2)
68.13	1.3763	6.9	(0,2,-2)
82.12	1.1737	12.3	(4,0,2)
82.12	1.1737	12.3	(2,-2,2)
82.12	1.1737	16.4	(4,2,0)
82.12	1.1737	8.2	(2,4,0)
86.63	1.1237	3.7	(4,0,0)
86.63	1.1237	3.7	(0,4,0)
86.63	1.1237	3.7	(4,4,4)
86.63	1.1237	3.7	(0,0,4)

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Energy Properties

Formation Energy/atom

-0.57261

eV/atom

Energy/atom

-27.84552

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.8455

eV/atom

Volume/atom

13.11

Å³

c/a Ratio

1.0000

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

Rh · 0.667

Element Family

4d-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

0.6640

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

28.531%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3205

smaller = more stable mixing

VEC

7.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-23.634

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

Rh-rich Multi-Component

Matrix Element

Rh · 0.667

Related Tasks

Related computation task IDs (1)

aaahagcp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202955

Reference Citation

The crystal structure and related material properties of Ta2HRh6 were obtained from the Materials Project database (MP-ID: mp-3202955, 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_Ta2HRh6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.50519641
_cell_length_b   5.50519600
_cell_length_c   5.50519590
_cell_angle_alpha   59.99999473
_cell_angle_beta   59.99999718
_cell_angle_gamma   60.00001253
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2HRh6
_chemical_formula_sum   'Ta2 H1 Rh6'
_cell_volume   117.97864337
_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
  Ta  Ta0  1  0.24999900  0.24999900  0.24999900  1.0
  Ta  Ta1  1  0.75000000  0.75000000  0.75000000  1.0
  H  H2  1  0.00000000  0.00000000  0.00000000  1.0
  Rh  Rh3  1  0.74793377  0.25206623  0.25206623  1.0
  Rh  Rh4  1  0.74793377  0.74793377  0.25206623  1.0
  Rh  Rh5  1  0.25206623  0.74793377  0.25206623  1.0
  Rh  Rh6  1  0.25206623  0.74793377  0.74793377  1.0
  Rh  Rh7  1  0.25206623  0.25206623  0.74793377  1.0
  Rh  Rh8  1  0.74793377  0.25206623  0.74793377  1.0

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