Hf4AlP

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201682 · Space group: I422 (#97)

Materials Project API

Basic Information

Formula

Hf4AlP

MP-ID

mp-3201682

Elements

Sites

Density

11.4369

g/cm³

Volume

112.08

Å³

Cell a

5.3230

Cell b

5.3230

Cell c

5.3230

α Angle

103.73

β Angle

103.73

γ Angle

121.70

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
19.09	4.6488	15.5	(0,0,1)
27.13	3.2872	10.8	(1,-1,1)
34.59	2.5930	29.6	(1,1,-1)
35.08	2.5577	100.0	(1,0,1)
35.08	2.5577	60.0	(1,-2,1)
38.74	2.3244	2.5	(0,0,2)
39.81	2.2646	3.7	(1,1,0)
39.81	2.2646	11.2	(2,0,-1)
43.53	2.0790	29.4	(1,-1,2)
44.50	2.0359	7.2	(2,0,0)
44.50	2.0359	7.2	(2,0,-2)
53.25	1.7202	1.6	(1,0,2)
53.25	1.7202	1.6	(2,-3,0)
55.95	1.6436	7.5	(2,-2,2)
56.76	1.6220	5.7	(2,0,1)
56.76	1.6220	9.5	(1,-3,0)
59.67	1.5496	5.7	(0,0,3)
59.67	1.5496	5.7	(3,-3,0)
60.77	1.5241	11.5	(2,-1,2)
60.77	1.5241	6.9	(3,-2,-2)
62.31	1.4902	11.5	(2,1,0)
62.31	1.4902	19.2	(0,3,-1)
63.26	1.4701	2.2	(1,-1,-3)
67.47	1.3882	3.3	(3,-1,1)

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Energy Properties

Formation Energy/atom

-0.75205

eV/atom

Energy/atom

-33.47536

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-33.4754

eV/atom

Volume/atom

18.68

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

0.2950

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.176%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3287

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-45.949

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)

aaahaefq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201682

Reference Citation

The crystal structure and related material properties of Hf4AlP were obtained from the Materials Project database (MP-ID: mp-3201682, 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_Hf4AlP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32304084
_cell_length_b   5.32304070
_cell_length_c   5.32304061
_cell_angle_alpha   103.72713309
_cell_angle_beta   103.72713052
_cell_angle_gamma   121.69540776
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf4AlP
_chemical_formula_sum   'Hf4 Al1 P1'
_cell_volume   112.07569137
_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  0.65532228  0.84467772  0.50000000  1.0
  Hf  Hf1  1  0.84467772  0.34467772  0.18935544  1.0
  Hf  Hf2  1  0.34467772  0.15532228  0.50000000  1.0
  Hf  Hf3  1  0.15532228  0.65532228  0.81064456  1.0
  Al  Al4  1  0.25000000  0.25000000  0.00000000  1.0
  P  P5  1  0.75000000  0.75000000  0.00000000  1.0

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