Hf6Ga5SnIr6

High-Entropy Materials HEA

MP-ID: mp-3294780 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Hf6Ga5SnIr6

MP-ID

mp-3294780

Elements

Sites

Density

14.5016

g/cm³

Volume

308.20

Å³

Cell a

7.1844

Cell b

7.1844

Cell c

6.8820

α Angle

90.00

β Angle

90.00

γ Angle

119.81

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

Packing Fraction

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
14.21	6.2336	3.1	(1,0,-1,0)
14.25	6.2160	1.1	(1,-1,0,0)
24.71	3.6023	29.5	(1,1,-2,0)
24.79	3.5922	57.0	(2,-1,-1,0)
25.89	3.4410	1.7	(0,0,0,2)
28.64	3.1168	4.7	(2,0,-2,0)
28.64	3.1168	4.7	(0,2,-2,0)
28.72	3.1080	12.5	(2,-2,0,0)
29.65	3.0125	17.5	(1,0,-1,2)
29.66	3.0124	17.5	(1,0,-1,-2)
29.67	3.0106	5.9	(1,-1,0,2)
29.68	3.0104	6.0	(1,-1,0,-2)
31.51	2.8392	1.3	(2,0,-2,1)
31.51	2.8391	1.8	(2,0,-2,-1)
36.10	2.4882	90.0	(1,1,-2,2)
36.15	2.4850	100.0	(2,-1,-1,2)
36.15	2.4848	100.0	(2,-1,-1,-2)
38.17	2.3580	27.6	(2,1,-3,0)
38.25	2.3532	27.1	(3,-1,-2,0)
38.29	2.3504	12.3	(3,-2,-1,0)
38.29	2.3504	12.3	(2,-3,1,0)
38.99	2.3101	90.1	(2,0,-2,2)
38.99	2.3100	89.9	(2,0,-2,-2)
39.05	2.3065	43.3	(2,-2,0,2)

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Energy Properties

Formation Energy/atom

-0.93838

eV/atom

Energy/atom

-37.99531

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-37.9953

eV/atom

Volume/atom

17.12

Å³

c/a Ratio

0.9579

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

1.2488

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3825

J/mol·K

Ω Parameter

0.5722

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.643%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3710

smaller = more stable mixing

VEC

5.389

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-33.757

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9008

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflyi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294780

Reference Citation

The crystal structure and related material properties of Hf6Ga5SnIr6 were obtained from the Materials Project database (MP-ID: mp-3294780, 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_Hf6Ga5SnIr6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.18441882
_cell_length_b   7.18441813
_cell_length_c   6.88196106
_cell_angle_alpha   90.00350629
_cell_angle_beta   89.99649384
_cell_angle_gamma   119.81350926
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf6Ga5SnIr6
_chemical_formula_sum   'Hf6 Ga5 Sn1 Ir6'
_cell_volume   308.20462269
_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  0.99494090  0.39516836  0.74778888  1.0
  Hf  Hf1  1  0.61241936  0.61359709  0.74696229  1.0
  Hf  Hf2  1  0.39394385  0.99239506  0.74792882  1.0
  Hf  Hf3  1  0.99239506  0.39394385  0.25207118  1.0
  Hf  Hf4  1  0.61359709  0.61241936  0.25303771  1.0
  Hf  Hf5  1  0.39516836  0.99494090  0.25221112  1.0
  Ga  Ga6  1  0.27825819  0.27825819  0.50000000  1.0
  Ga  Ga7  1  0.00176579  0.72025546  0.49997817  1.0
  Ga  Ga8  1  0.99939586  0.74228416  0.99997184  1.0
  Ga  Ga9  1  0.72025546  0.00176579  0.50002183  1.0
  Ga  Ga10  1  0.74228416  0.99939586  0.00002816  1.0
  Sn  Sn11  1  0.25627117  0.25627117  1.00000000  1.0
  Ir  Ir12  1  0.33462725  0.66630941  0.49810861  1.0
  Ir  Ir13  1  0.66630941  0.33462725  0.50189139  1.0
  Ir  Ir14  1  0.33544472  0.67253226  0.00187583  1.0
  Ir  Ir15  1  0.99520917  0.99518096  0.72268704  1.0
  Ir  Ir16  1  0.99518096  0.99520917  0.27731296  1.0
  Ir  Ir17  1  0.67253226  0.33544472  0.99812417  1.0

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