Hf2HRh6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201916 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Hf2HRh6

MP-ID

mp-3201916

Elements

Sites

Density

13.2995

g/cm³

Volume

121.79

Å³

Cell a

5.5640

Cell b

5.5639

Cell c

5.5636

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 24)

2θ	d (Å)	I	hkl
22.60	3.9345	4.0	(1,1,0)
22.60	3.9341	4.0	(1,0,1)
22.60	3.9340	4.0	(0,1,1)
32.18	2.7820	1.8	(2,1,1)
32.18	2.7820	1.8	(0,1,-1)
32.18	2.7820	3.6	(1,2,1)
32.18	2.7818	1.8	(1,-1,0)
32.18	2.7818	1.8	(1,1,2)
39.68	2.2714	100.0	(2,0,0)
39.68	2.2714	50.0	(2,2,2)
39.68	2.2714	50.0	(0,0,2)
46.14	1.9673	32.6	(2,2,0)
46.15	1.9671	32.6	(2,0,2)
46.15	1.9670	32.6	(0,2,2)
57.37	1.6062	1.1	(3,1,0)
67.31	1.3910	10.4	(4,2,2)
67.31	1.3910	10.4	(0,2,-2)
67.32	1.3910	10.4	(2,4,2)
67.32	1.3910	10.4	(2,0,-2)
67.32	1.3909	10.4	(2,-2,0)
67.32	1.3909	10.4	(2,2,4)
81.06	1.1863	18.5	(4,2,0)
81.06	1.1863	6.2	(2,2,-2)
81.07	1.1862	6.2	(4,0,2)

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Energy Properties

Formation Energy/atom

-0.76799

eV/atom

Energy/atom

-27.27635

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.2764

eV/atom

Volume/atom

13.53

Å³

c/a Ratio

0.9999

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

0.5030

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

29.527%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4034

smaller = more stable mixing

VEC

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-28.751

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)

aaahaeoq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201916

Reference Citation

The crystal structure and related material properties of Hf2HRh6 were obtained from the Materials Project database (MP-ID: mp-3201916, 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_Hf2HRh6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.56396286
_cell_length_b   5.56391455
_cell_length_c   5.56361991
_cell_angle_alpha   60.00231219
_cell_angle_beta   60.00145856
_cell_angle_gamma   59.99623330
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2HRh6
_chemical_formula_sum   'Hf2 H1 Rh6'
_cell_volume   121.78874068
_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  0.25000000  0.25000000  0.25000000  1.0
  Hf  Hf1  1  0.75000000  0.75000000  0.75000000  1.0
  H  H2  1  0.00000000  0.00000000  0.00000000  1.0
  Rh  Rh3  1  0.74802780  0.25197220  0.25197220  1.0
  Rh  Rh4  1  0.25197219  0.74802781  0.25197219  1.0
  Rh  Rh5  1  0.74802437  0.74802437  0.25197563  1.0
  Rh  Rh6  1  0.25197563  0.25197563  0.74802437  1.0
  Rh  Rh7  1  0.74802781  0.25197219  0.74802781  1.0
  Rh  Rh8  1  0.25197220  0.74802780  0.74802780  1.0

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