Hf3Ga3IrPt2

高熵材料 HEA

MP-ID: mp-3296107 · Space group: P-6 (#174)

Materials Project API

Basic Information

Formula

Hf3Ga3IrPt2

MP-ID

mp-3296107

Elements

Sites

Density

14.3951

g/cm³

Volume

306.16

Å³

Cell a

7.1816

Cell b

7.1816

Cell c

6.8544

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
14.24	6.2195	2.6	(1,0,-1,0)
24.80	3.5908	36.0	(2,-1,-1,0)
26.00	3.4272	1.6	(0,0,0,2)
28.71	3.1097	8.5	(2,0,-2,0)
29.76	3.0016	19.8	(1,0,-1,2)
31.59	2.8319	1.7	(2,0,-2,1)
36.23	2.4792	99.7	(2,-1,-1,2)
38.29	2.3507	12.8	(3,-1,-2,0)
38.29	2.3507	14.2	(2,1,-3,0)
39.11	2.3030	100.0	(2,0,-2,2)
40.57	2.2236	4.0	(3,-1,-2,1)
42.13	2.1447	3.9	(1,0,-1,3)
43.66	2.0732	75.5	(3,0,-3,0)
46.87	1.9386	42.7	(3,-1,-2,2)
49.50	1.8413	1.1	(2,0,-2,3)
50.86	1.7954	3.4	(4,-2,-2,0)
50.86	1.7954	6.7	(2,2,-4,0)
53.09	1.7250	10.9	(4,-1,-3,0)
53.09	1.7250	2.4	(1,3,-4,0)
53.47	1.7136	22.0	(0,0,0,4)
56.14	1.6384	1.1	(3,-1,-2,3)
57.99	1.5904	5.5	(4,-2,-2,2)
57.99	1.5904	2.7	(2,2,-4,2)
59.80	1.5465	5.4	(2,-1,-1,4)

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Energy Properties

Formation Energy/atom

-1.04173

eV/atom

Energy/atom

-37.16588

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-37.1659

eV/atom

Volume/atom

17.01

Å³

c/a Ratio

0.9544

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0015

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Hf · 0.333

Element Family

5d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

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

0.4478

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.436%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3901

smaller = more stable mixing

VEC

5.556

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-41.231

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnxj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296107

Reference Citation

The crystal structure and related material properties of Hf3Ga3IrPt2 were obtained from the Materials Project database (MP-ID: mp-3296107, 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_Hf3Ga3IrPt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.18160985
_cell_length_b   7.18160939
_cell_length_c   6.85439678
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000669
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Ga3IrPt2
_chemical_formula_sum   'Hf6 Ga6 Ir2 Pt4'
_cell_volume   306.15646230
_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  0.40351981  0.38294942  0.25000000  1.0
  Hf  Hf1  1  0.59919858  0.99206018  0.75000000  1.0
  Hf  Hf2  1  0.39286160  0.40080142  0.75000000  1.0
  Hf  Hf3  1  0.00793982  0.60713840  0.75000000  1.0
  Hf  Hf4  1  0.97942961  0.59648019  0.25000000  1.0
  Hf  Hf5  1  0.61705058  0.02057039  0.25000000  1.0
  Ga  Ga6  1  0.26977812  0.99795685  0.99934155  1.0
  Ga  Ga7  1  0.26977812  0.99795685  0.50065845  1.0
  Ga  Ga8  1  0.00204315  0.27182027  0.50065845  1.0
  Ga  Ga9  1  0.00204315  0.27182027  0.99934155  1.0
  Ga  Ga10  1  0.72817973  0.73022188  0.99934155  1.0
  Ga  Ga11  1  0.72817973  0.73022188  0.50065845  1.0
  Ir  Ir12  1  0.66666700  0.33333300  0.51619820  1.0
  Ir  Ir13  1  0.66666700  0.33333300  0.98380180  1.0
  Pt  Pt14  1  0.00000000  0.00000000  0.75000000  1.0
  Pt  Pt15  1  0.33333300  0.66666700  0.02525543  1.0
  Pt  Pt16  1  0.33333300  0.66666700  0.47474457  1.0
  Pt  Pt17  1  0.00000000  0.00000000  0.25000000  1.0

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