Hf3Ga3PdRh2

High-Entropy Materials HEA

MP-ID: mp-3294630 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

Hf3Ga3PdRh2

MP-ID

mp-3294630

Elements

Sites

Density

11.6935

g/cm³

Volume

300.16

Å³

Cell a

7.1862

Cell b

7.1862

Cell c

6.7116

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

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 24)

2θ	d (Å)	I	hkl
14.23	6.2234	3.8	(1,0,-1,0)
24.78	3.5931	16.7	(2,-1,-1,0)
26.56	3.3558	4.4	(0,0,0,2)
28.69	3.1117	13.3	(2,0,-2,0)
30.26	2.9537	1.3	(1,0,-1,2)
36.64	2.4525	100.0	(2,-1,-1,2)
38.26	2.3522	17.0	(3,-1,-2,0)
38.26	2.3522	17.0	(3,-2,-1,0)
39.49	2.2817	76.0	(2,0,-2,2)
43.63	2.0745	31.2	(3,0,-3,0)
43.63	2.0745	15.6	(3,-3,0,0)
47.19	1.9262	18.4	(3,-1,-2,2)
50.82	1.7966	1.3	(2,2,-4,0)
50.82	1.7966	2.6	(4,-2,-2,0)
53.06	1.7261	12.6	(4,-1,-3,0)
53.06	1.7261	6.3	(4,-3,-1,0)
54.70	1.6779	17.1	(0,0,0,4)
58.25	1.5839	7.1	(4,-2,-2,2)
60.30	1.5349	11.9	(4,-1,-3,2)
60.30	1.5349	5.9	(4,-3,-1,2)
60.94	1.5203	3.0	(2,-1,-1,4)
62.93	1.4769	3.0	(2,0,-2,4)
65.36	1.4278	1.1	(3,2,-5,0)
65.36	1.4278	2.1	(5,-2,-3,0)

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Energy Properties

Formation Energy/atom

-0.87065

eV/atom

Energy/atom

-27.65015

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.6502

eV/atom

Volume/atom

16.68

Å³

c/a Ratio

0.9340

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

Hf · 0.333

Element Family

5d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3108

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8979

J/mol·K

Ω Parameter

0.4893

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.932%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3901

smaller = more stable mixing

VEC

5.444

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-36.452

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflso

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294630

Reference Citation

The crystal structure and related material properties of Hf3Ga3PdRh2 were obtained from the Materials Project database (MP-ID: mp-3294630, 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_Hf3Ga3PdRh2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.18620866
_cell_length_b   7.18620832
_cell_length_c   6.71157362
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999253
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Ga3PdRh2
_chemical_formula_sum   'Hf6 Ga6 Pd2 Rh4'
_cell_volume   300.16126619
_cell_formula_units_Z   2
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  0.59962736  0.59897160  0.25000000  1.0
  Hf  Hf1  1  0.00065577  0.40102840  0.75000000  1.0
  Hf  Hf2  1  0.40102840  0.00065577  0.25000000  1.0
  Hf  Hf3  1  0.99934423  0.40037264  0.25000000  1.0
  Hf  Hf4  1  0.40037264  0.99934423  0.75000000  1.0
  Hf  Hf5  1  0.59897160  0.59962736  0.75000000  1.0
  Ga  Ga6  1  0.27067942  0.27067942  0.50000000  1.0
  Ga  Ga7  1  0.72932058  1.00000000  0.50000000  1.0
  Ga  Ga8  1  1.00000000  0.72932058  0.50000000  1.0
  Ga  Ga9  1  0.72932058  1.00000000  0.00000000  1.0
  Ga  Ga10  1  0.27067942  0.27067942  0.00000000  1.0
  Ga  Ga11  1  1.00000000  0.72932058  0.00000000  1.0
  Pd  Pd12  1  0.00000000  0.00000000  0.75000000  1.0
  Pd  Pd13  1  0.00000000  0.00000000  0.25000000  1.0
  Rh  Rh14  1  0.33333300  0.66666700  0.49915077  1.0
  Rh  Rh15  1  0.33333300  0.66666700  0.00084923  1.0
  Rh  Rh16  1  0.66666700  0.33333300  0.50084923  1.0
  Rh  Rh17  1  0.66666700  0.33333300  0.99915077  1.0

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