Hf4ZnAs

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202335 · Space group: I422 (#97)

Materials Project API

Basic Information

Formula

Hf4ZnAs

MP-ID

mp-3202335

Elements

Sites

Density

12.4273

g/cm³

Volume

114.15

Å³

Cell a

5.3444

Cell b

5.3444

Cell c

5.3444

α Angle

104.22

β Angle

104.22

γ Angle

120.57

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
19.12	4.6415	2.1	(1,-1,0)
27.17	3.2821	1.7	(1,-1,1)
33.84	2.6493	14.3	(1,1,-1)
34.94	2.5678	100.0	(2,-1,-1)
38.80	2.3208	3.7	(2,-2,0)
39.15	2.3009	17.6	(1,1,-2)
43.60	2.0758	13.3	(2,-2,1)
43.60	2.0758	13.3	(2,-2,-1)
43.92	2.0615	14.5	(2,0,-2)
53.20	1.7218	2.5	(3,-2,-1)
56.04	1.6410	1.6	(2,-2,2)
56.04	1.6410	1.6	(2,-2,-2)
56.30	1.6340	5.2	(3,-1,-2)
59.77	1.5472	5.0	(3,-3,0)
60.75	1.5247	10.6	(3,-2,-2)
61.25	1.5134	20.0	(2,1,-3)
63.37	1.4678	3.4	(3,-3,1)
67.09	1.3951	11.6	(3,-1,-3)
70.48	1.3360	14.7	(4,-2,-1)
71.18	1.3246	3.9	(2,2,-2)
80.93	1.1879	6.6	(3,-4,2)
80.93	1.1879	6.6	(3,-4,-1)
81.37	1.1825	4.6	(4,-1,-3)
83.27	1.1604	2.1	(4,-4,0)

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Energy Properties

Formation Energy/atom

-0.59622

eV/atom

Energy/atom

-34.63352

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-34.6335

eV/atom

Volume/atom

19.03

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

2.1113

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.636%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3278

smaller = more stable mixing

VEC

5.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.723

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)

aaahafet

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202335

Reference Citation

The crystal structure and related material properties of Hf4ZnAs were obtained from the Materials Project database (MP-ID: mp-3202335, 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_Hf4ZnAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.34438880
_cell_length_b   5.34438883
_cell_length_c   5.34438882
_cell_angle_alpha   104.22478889
_cell_angle_beta   104.22478203
_cell_angle_gamma   120.56706407
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf4ZnAs
_chemical_formula_sum   'Hf4 Zn1 As1'
_cell_volume   114.15082397
_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  0.65416661  0.84583339  0.50000000  1.0
  Hf  Hf1  1  0.84583339  0.34583339  0.19166578  1.0
  Hf  Hf2  1  0.34583339  0.15416661  0.50000000  1.0
  Hf  Hf3  1  0.15416661  0.65416661  0.80833422  1.0
  Zn  Zn4  1  0.25000000  0.25000000  0.00000000  1.0
  As  As5  1  0.75000000  0.75000000  0.00000000  1.0

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