Hf4GaP

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201571 · Space group: I422 (#97)

Materials Project API

Basic Information

Formula

Hf4GaP

MP-ID

mp-3201571

Elements

Sites

Density

12.2227

g/cm³

Volume

110.68

Å³

Cell a

5.2933

Cell b

5.2933

Cell c

5.2933

α Angle

104.06

β Angle

104.06

γ Angle

120.95

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
19.27	4.6059	8.9	(0,0,1)
21.83	4.0720	1.5	(1,0,0)
27.38	3.2568	8.9	(1,-1,1)
34.38	2.6086	32.7	(1,1,-1)
35.29	2.5434	100.0	(1,0,1)
35.29	2.5434	100.0	(1,0,-2)
39.12	2.3029	2.8	(0,0,2)
39.12	2.3029	2.8	(2,-2,0)
39.71	2.2698	25.2	(1,1,0)
43.96	2.0598	43.8	(1,-1,2)
44.50	2.0360	6.3	(2,0,0)
44.50	2.0360	18.8	(0,2,0)
53.69	1.7071	2.7	(3,-2,0)
56.51	1.6284	6.9	(2,-2,2)
56.96	1.6166	5.2	(2,0,1)
56.96	1.6166	8.7	(3,-1,-2)
60.28	1.5353	12.3	(0,0,3)
61.31	1.5120	24.4	(2,-1,2)
62.17	1.4932	19.7	(2,1,0)
62.17	1.4932	19.7	(0,3,-1)
63.92	1.4565	5.2	(1,-1,3)
67.85	1.3814	9.1	(3,-1,1)
67.85	1.3814	9.1	(3,-1,-3)
71.27	1.3231	13.5	(1,1,2)

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Energy Properties

Formation Energy/atom

-0.82131

eV/atom

Energy/atom

-34.32973

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-34.3297

eV/atom

Volume/atom

18.45

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

0.167

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

0.3641

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.707%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3477

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-35.147

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.626

Family

Interstitial Alloy

Matrix Element

Hf · 0.667

Related Tasks

Related computation task IDs (1)

aaahaebj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201571

Reference Citation

The crystal structure and related material properties of Hf4GaP were obtained from the Materials Project database (MP-ID: mp-3201571, 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_Hf4GaP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29326533
_cell_length_b   5.29326476
_cell_length_c   5.29326476
_cell_angle_alpha   104.05554575
_cell_angle_beta   104.05554760
_cell_angle_gamma   120.94900431
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf4GaP
_chemical_formula_sum   'Hf4 Ga1 P1'
_cell_volume   110.67662979
_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  0.40645920  0.90645920  0.81291740  1.0
  Hf  Hf1  1  0.09354080  0.59354080  0.18708260  1.0
  Hf  Hf2  1  0.59354080  0.40645920  0.50000000  1.0
  Hf  Hf3  1  0.90645920  0.09354080  0.50000000  1.0
  Ga  Ga4  1  0.50000000  0.50000000  0.00000000  1.0
  P  P5  1  0.00000000  0.00000000  0.00000000  1.0

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