Hf3Ga3Ir2Pd

High-Entropy Materials HEA

MP-ID: mp-3296086 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

Hf3Ga3Ir2Pd

MP-ID

mp-3296086

Elements

Sites

Density

13.5323

g/cm³

Volume

303.21

Å³

Cell a

7.2001

Cell b

7.2001

Cell c

6.7538

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
14.20	6.2354	23.8	(1,0,-1,0)
24.73	3.6000	18.4	(2,-1,-1,0)
24.73	3.6000	9.2	(1,-2,1,0)
28.63	3.1177	3.5	(2,0,-2,0)
28.63	3.1177	1.7	(2,-2,0,0)
30.10	2.9694	8.3	(1,0,-1,2)
36.48	2.4629	87.0	(2,-1,-1,2)
36.48	2.4629	43.5	(1,-2,1,2)
38.19	2.3568	19.7	(3,-1,-2,0)
38.19	2.3568	19.7	(3,-2,-1,0)
39.33	2.2907	100.0	(2,0,-2,2)
43.54	2.0785	23.3	(3,0,-3,0)
43.54	2.0785	46.5	(3,-3,0,0)
47.02	1.9326	31.4	(3,-1,-2,2)
50.72	1.8000	6.4	(4,-2,-2,0)
50.72	1.8000	3.2	(2,-4,2,0)
51.64	1.7701	1.5	(3,0,-3,2)
52.95	1.7294	14.6	(4,-1,-3,0)
52.95	1.7294	7.3	(3,-4,1,0)
54.33	1.6884	23.2	(0,0,0,4)
56.46	1.6298	1.6	(1,0,-1,4)
58.07	1.5884	6.9	(4,-2,-2,2)
58.07	1.5884	3.5	(2,-4,2,2)
60.11	1.5393	5.5	(4,-1,-3,2)

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Energy Properties

Formation Energy/atom

-0.92877

eV/atom

Energy/atom

-33.98008

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-33.9801

eV/atom

Volume/atom

16.85

Å³

c/a Ratio

0.9380

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

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

0.4869

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.680%

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

-39.124

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnwo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296086

Reference Citation

The crystal structure and related material properties of Hf3Ga3Ir2Pd were obtained from the Materials Project database (MP-ID: mp-3296086, 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_Hf3Ga3Ir2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.20005054
_cell_length_b   7.20004932
_cell_length_c   6.75376921
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999208
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Ga3Ir2Pd
_chemical_formula_sum   'Hf6 Ga6 Ir4 Pd2'
_cell_volume   303.21305674
_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  0.60091616  0.59731205  0.25000000  1.0
  Hf  Hf1  1  0.00360411  0.40268795  0.75000000  1.0
  Hf  Hf2  1  0.40268795  0.00360411  0.25000000  1.0
  Hf  Hf3  1  0.99639589  0.39908384  0.25000000  1.0
  Hf  Hf4  1  0.39908384  0.99639589  0.75000000  1.0
  Hf  Hf5  1  0.59731205  0.60091616  0.75000000  1.0
  Ga  Ga6  1  0.26957258  0.26957258  0.50000000  1.0
  Ga  Ga7  1  0.73042742  1.00000000  0.50000000  1.0
  Ga  Ga8  1  1.00000000  0.73042742  0.50000000  1.0
  Ga  Ga9  1  0.73042742  1.00000000  0.00000000  1.0
  Ga  Ga10  1  0.26957258  0.26957258  0.00000000  1.0
  Ga  Ga11  1  1.00000000  0.73042742  0.00000000  1.0
  Ir  Ir12  1  0.33333300  0.66666700  0.49492843  1.0
  Ir  Ir13  1  0.33333300  0.66666700  0.00507157  1.0
  Ir  Ir14  1  0.66666700  0.33333300  0.50507157  1.0
  Ir  Ir15  1  0.66666700  0.33333300  0.99492843  1.0
  Pd  Pd16  1  0.00000000  0.00000000  0.75000000  1.0
  Pd  Pd17  1  0.00000000  0.00000000  0.25000000  1.0

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