Hf4GaAs

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201158 · Space group: I422 (#97)

Materials Project API

Basic Information

Formula

Hf4GaAs

MP-ID

mp-3201158

Elements

Sites

Density

12.4459

g/cm³

Volume

114.56

Å³

Cell a

5.3534

Cell b

5.3534

Cell c

5.3534

α Angle

104.10

β Angle

104.10

γ Angle

120.85

Space Group

I422

Point Group

422

Crystal System

Tetragonal

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
19.06	4.6559	2.5	(1,-1,0)
27.08	3.2922	2.4	(1,-1,1)
33.93	2.6423	18.7	(1,1,-1)
34.88	2.5723	33.3	(0,1,-2)
34.88	2.5723	100.0	(2,-1,0)
38.68	2.3280	5.1	(2,-2,0)
39.20	2.2980	23.2	(1,1,-2)
43.46	2.0822	35.8	(2,-2,1)
43.94	2.0607	10.0	(2,0,-2)
43.94	2.0607	10.0	(2,0,0)
53.06	1.7260	2.2	(3,-2,-1)
55.85	1.6461	4.1	(2,-2,2)
56.25	1.6354	1.7	(0,2,-3)
56.25	1.6354	5.0	(2,0,-3)
59.57	1.5520	6.7	(3,-3,0)
60.57	1.5287	14.6	(3,-2,-2)
61.32	1.5117	9.9	(2,1,-3)
61.32	1.5117	16.6	(3,0,-1)
63.15	1.4723	4.7	(3,-3,1)
66.98	1.3972	3.8	(1,-3,3)
66.98	1.3972	11.5	(3,-1,-3)
70.35	1.3382	10.0	(1,1,-4)
70.35	1.3382	10.0	(4,-2,-1)
71.40	1.3211	5.2	(2,2,-2)

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Energy Properties

Formation Energy/atom

-0.74444

eV/atom

Energy/atom

-35.20377

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-35.2038

eV/atom

Volume/atom

19.09

Å³

c/a Ratio

1.0000

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 · 0.667

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

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

2.0884

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.537%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3446

smaller = more stable mixing

VEC

3.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.572

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.586

Family

Hf-rich Multi-Component

Matrix Element

Hf · 0.667

Related Tasks

Related computation task IDs (1)

aaahadlm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201158

Reference Citation

The crystal structure and related material properties of Hf4GaAs were obtained from the Materials Project database (MP-ID: mp-3201158, 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_Hf4GaAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.35341649
_cell_length_b   5.35341684
_cell_length_c   5.35341688
_cell_angle_alpha   104.09969797
_cell_angle_beta   104.09969292
_cell_angle_gamma   120.84920696
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf4GaAs
_chemical_formula_sum   'Hf4 Ga1 As1'
_cell_volume   114.55562101
_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  0.65470533  0.15470533  0.80941066  1.0
  Hf  Hf1  1  0.84529467  0.65470533  0.50000000  1.0
  Hf  Hf2  1  0.15470533  0.34529467  0.50000000  1.0
  Hf  Hf3  1  0.34529467  0.84529467  0.19058934  1.0
  Ga  Ga4  1  0.25000000  0.25000000  0.00000000  1.0
  As  As5  1  0.75000000  0.75000000  0.00000000  1.0

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