Hf3Ga3Pd2Ru

High-Entropy Materials HEA

MP-ID: mp-3296996 · Space group: P-6 (#174)

Materials Project API

Basic Information

Formula

Hf3Ga3Pd2Ru

MP-ID

mp-3296996

Elements

Sites

Density

11.6304

g/cm³

Volume

302.27

Å³

Cell a

7.3185

Cell b

7.3185

Cell c

6.5166

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6

Point Group

-6

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
13.97	6.3380	5.4	(1,0,-1,0)
24.32	3.6592	19.1	(2,-1,-1,0)
24.32	3.6592	9.5	(1,-2,1,0)
27.37	3.2583	5.9	(0,0,0,2)
28.16	3.1690	14.4	(2,0,-2,0)
30.86	2.8978	3.7	(1,0,-1,2)
36.94	2.4334	50.0	(1,1,-2,2)
36.94	2.4334	100.0	(2,-1,-1,2)
37.55	2.3955	47.5	(3,-1,-2,0)
39.67	2.2717	93.5	(2,0,-2,2)
42.80	2.1127	82.2	(3,0,-3,0)
47.09	1.9300	3.6	(2,1,-3,2)
47.09	1.9300	26.4	(3,-1,-2,2)
49.84	1.8296	4.4	(4,-2,-2,0)
51.56	1.7727	1.2	(3,0,-3,2)
52.02	1.7578	23.8	(4,-1,-3,0)
56.48	1.6292	22.4	(0,0,0,4)
57.79	1.5953	14.6	(4,-2,-2,2)
59.78	1.5471	20.1	(4,-1,-3,2)
62.39	1.4883	1.5	(1,1,-2,4)
62.39	1.4883	3.1	(2,-1,-1,4)
64.04	1.4540	6.4	(5,-2,-3,0)
64.29	1.4489	2.9	(2,0,-2,4)
65.51	1.4249	2.4	(4,0,-4,2)

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Energy Properties

Formation Energy/atom

-0.77409

eV/atom

Energy/atom

-27.56609

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.5661

eV/atom

Volume/atom

16.79

Å³

c/a Ratio

0.8904

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

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

0.4649

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.755%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3685

smaller = more stable mixing

VEC

5.444

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-38.258

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfpfo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296996

Reference Citation

The crystal structure and related material properties of Hf3Ga3Pd2Ru were obtained from the Materials Project database (MP-ID: mp-3296996, 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_Hf3Ga3Pd2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.31848502
_cell_length_b   7.31848490
_cell_length_c   6.51660443
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999607
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Ga3Pd2Ru
_chemical_formula_sum   'Hf6 Ga6 Pd4 Ru2'
_cell_volume   302.26953480
_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  0.73315265  0.05177642  0.00000000  1.0
  Hf  Hf1  1  0.31862377  0.26684735  0.00000000  1.0
  Hf  Hf2  1  0.94822358  0.68137623  0.00000000  1.0
  Hf  Hf3  1  0.31945889  0.26706896  0.50000000  1.0
  Hf  Hf4  1  0.73293104  0.05238993  0.50000000  1.0
  Hf  Hf5  1  0.94761007  0.68054111  0.50000000  1.0
  Ga  Ga6  1  0.60633499  0.66158145  0.74980736  1.0
  Ga  Ga7  1  0.05524647  0.39366501  0.74980736  1.0
  Ga  Ga8  1  0.33841855  0.94475353  0.74980736  1.0
  Ga  Ga9  1  0.60633499  0.66158145  0.25019264  1.0
  Ga  Ga10  1  0.05524647  0.39366501  0.25019264  1.0
  Ga  Ga11  1  0.33841855  0.94475353  0.25019264  1.0
  Pd  Pd12  1  0.33333300  0.66666700  0.00000000  1.0
  Pd  Pd13  1  0.33333300  0.66666700  0.50000000  1.0
  Pd  Pd14  1  0.66666700  0.33333300  0.75082166  1.0
  Pd  Pd15  1  0.66666700  0.33333300  0.24917834  1.0
  Ru  Ru16  1  0.00000000  0.00000000  0.25023160  1.0
  Ru  Ru17  1  0.00000000  0.00000000  0.74976840  1.0

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