HfTaRh6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3200810 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

HfTaRh6

MP-ID

mp-3200810

Elements

Sites

Density

13.7820

g/cm³

Volume

117.70

Å³

Cell a

5.5009

Cell b

5.5009

Cell c

5.5009

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 16)

2θ	d (Å)	I	hkl
22.86	3.8897	8.5	(1,1,0)
32.56	2.7504	7.3	(1,0,-1)
40.15	2.2457	33.3	(0,2,0)
40.15	2.2457	100.0	(2,0,0)
46.71	1.9448	64.7	(2,2,0)
52.61	1.7395	3.7	(2,1,-1)
58.09	1.5880	1.0	(1,3,0)
58.09	1.5880	2.0	(3,1,0)
68.19	1.3752	6.9	(0,2,-2)
68.19	1.3752	34.3	(2,0,-2)
72.97	1.2966	1.1	(3,0,-1)
82.19	1.1728	4.1	(2,4,0)
82.19	1.1728	28.8	(2,2,-2)
82.19	1.1728	16.4	(4,0,2)
86.72	1.1229	7.3	(0,4,0)
86.72	1.1229	7.3	(4,0,0)

Get direct link

Energy Properties

Formation Energy/atom

-0.73060

eV/atom

Energy/atom

-30.55068

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.5507

eV/atom

Volume/atom

14.71

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 · 0.750

Element Family

4d-TM

Solute Fraction

0.250

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7356

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.1160

J/mol·K

Ω Parameter

0.4432

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.236%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3843

smaller = more stable mixing

VEC

7.875

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-33.150

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.664

Family

Rh-rich Multi-Component

Matrix Element

Rh · 0.750

Related Tasks

Related computation task IDs (1)

aaahacyc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3200810

Reference Citation

The crystal structure and related material properties of HfTaRh6 were obtained from the Materials Project database (MP-ID: mp-3200810, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_HfTaRh6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.50085011
_cell_length_b   5.50085057
_cell_length_c   5.50085011
_cell_angle_alpha   60.00000863
_cell_angle_beta   60.00000585
_cell_angle_gamma   60.00000331
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTaRh6
_chemical_formula_sum   'Hf1 Ta1 Rh6'
_cell_volume   117.69947633
_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
  Hf  Hf0  1  0.00000000  0.00000000  0.00000000  1.0
  Ta  Ta1  1  0.50000000  0.50000000  0.50000000  1.0
  Rh  Rh2  1  0.50000100  0.00000000  0.00000000  1.0
  Rh  Rh3  1  0.00000000  0.50000100  0.00000000  1.0
  Rh  Rh4  1  0.50000000  0.50000000  0.00000000  1.0
  Rh  Rh5  1  0.00000000  0.00000000  0.50000100  1.0
  Rh  Rh6  1  0.50000000  0.00000000  0.50000000  1.0
  Rh  Rh7  1  0.00000000  0.50000000  0.50000000  1.0

Get direct link