Hf6Ga2Fe

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1087487 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

Hf6Ga2Fe

MP-ID

mp-1087487

Elements

Sites

Density

12.1189

g/cm³

Volume

173.50

Å³

Cell a

3.2923

Cell b

7.8008

Cell c

7.8008

α Angle

120.00

β Angle

90.00

γ Angle

90.00

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
13.11	6.7557	4.6	(0,1,-1,-1)
22.80	3.9004	17.2	(0,2,-2,-1)
26.39	3.3778	2.0	(0,2,-2,-2)
30.20	2.9595	2.9	(1,1,-2,-1)
30.20	2.9595	5.8	(1,1,-2,0)
35.15	2.5534	70.8	(0,3,-3,-2)
35.15	2.5534	35.4	(0,2,-2,1)
35.69	2.5158	100.0	(1,2,-3,-1)
35.69	2.5158	50.0	(1,1,-2,1)
38.17	2.3577	75.5	(1,2,-3,-2)
40.04	2.2519	46.5	(0,3,-3,-3)
44.93	2.0177	25.7	(1,3,-4,-2)
46.57	1.9502	3.6	(0,4,-4,-2)
48.59	1.8737	10.5	(0,4,-4,-3)
48.59	1.8737	5.2	(0,3,-3,1)
54.32	1.6889	6.2	(0,4,-4,-4)
54.70	1.6779	5.2	(1,4,-5,-2)
55.85	1.6461	19.7	(2,0,-2,0)
56.51	1.6284	29.8	(1,4,-5,-3)
59.66	1.5499	8.7	(0,5,-5,-3)
61.10	1.5166	2.6	(2,2,-4,-1)
61.73	1.5027	5.1	(1,4,-5,-4)
61.73	1.5027	10.1	(1,4,-5,0)
63.06	1.4742	3.4	(0,5,-5,-4)

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Energy Properties

Formation Energy/atom

-0.34404

eV/atom

Energy/atom

-8.59619

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-8.5962

eV/atom

Volume/atom

19.28

Å³

c/a Ratio

2.3694

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0020

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Hf · 0.667

Element Family

5d-TM

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8487

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0560

J/mol·K

Ω Parameter

0.8626

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.641%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2436

smaller = more stable mixing

VEC

4.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.862

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7725

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.605

Family

Hf-rich Multi-Component

Matrix Element

Hf · 0.667

Related Tasks

Related computation task IDs (2)

aaaezqrf aaaezwmy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1087487

Reference Citation

The crystal structure and related material properties of Hf6Ga2Fe were obtained from the Materials Project database (MP-ID: mp-1087487, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Hf6Ga2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.29227300
_cell_length_b   7.80076058
_cell_length_c   7.80076058
_cell_angle_alpha   120.00000493
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf6Ga2Fe
_chemical_formula_sum   'Hf6 Ga2 Fe1'
_cell_volume   173.50034719
_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  0.50000000  0.74908500  0.74908500  1.0
  Hf  Hf1  1  0.50000000  0.00000000  0.25091500  1.0
  Hf  Hf2  1  0.50000000  0.25091500  0.00000000  1.0
  Hf  Hf3  1  0.00000000  0.39727100  0.39727100  1.0
  Hf  Hf4  1  0.00000000  0.00000000  0.60272900  1.0
  Hf  Hf5  1  0.00000000  0.60272900  0.00000000  1.0
  Ga  Ga6  1  0.50000000  0.66666700  0.33333300  1.0
  Ga  Ga7  1  0.50000000  0.33333300  0.66666700  1.0
  Fe  Fe8  1  0.00000000  0.00000000  0.00000000  1.0

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