HfAlNi

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1078767 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

HfAlNi

MP-ID

mp-1078767

Elements

Sites

Density

9.5240

g/cm³

Volume

138.17

Å³

Cell a

6.8425

Cell b

6.8425

Cell c

3.4078

α Angle

90.00

β Angle

90.00

γ Angle

120.00

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
14.95	5.9258	16.4	(1,0,-1,0)
26.04	3.4213	16.2	(1,1,-2,0)
26.04	3.4213	32.5	(2,-1,-1,0)
26.15	3.4078	25.8	(0,0,0,1)
30.16	2.9629	22.0	(2,0,-2,0)
30.16	2.9629	11.0	(2,-2,0,0)
37.24	2.4144	100.0	(2,-1,-1,1)
40.27	2.2397	10.7	(2,1,-3,0)
40.27	2.2397	21.3	(3,-1,-2,0)
40.34	2.2359	80.0	(2,0,-2,1)
45.94	1.9753	15.8	(3,0,-3,0)
45.94	1.9753	7.9	(3,-3,0,0)
48.65	1.8717	6.2	(2,1,-3,1)
48.65	1.8717	12.4	(3,-1,-2,1)
53.57	1.7106	1.9	(2,2,-4,0)
53.57	1.7106	3.7	(4,-2,-2,0)
53.63	1.7089	2.8	(3,0,-3,1)
53.80	1.7039	16.0	(0,0,0,2)
55.95	1.6435	18.7	(4,-1,-3,0)
55.95	1.6435	9.3	(4,-3,-1,0)
56.17	1.6375	1.2	(1,0,-1,2)
60.56	1.5288	1.2	(2,2,-4,1)
60.56	1.5288	2.5	(4,-2,-2,1)
60.72	1.5252	3.2	(1,1,-2,2)

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Energy Properties

Formation Energy/atom

-0.68287

eV/atom

Energy/atom

-21.97128

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.9713

eV/atom

Volume/atom

15.35

Å³

c/a Ratio

0.4980

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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 · 0.333

Element Family

5d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.3410

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.075%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2490

smaller = more stable mixing

VEC

5.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-46.145

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

Hf-rich Multi-Component

Matrix Element

Hf · 0.333

Related Tasks

Related computation task IDs (5)

aaadmwkd aaadsncm aaaemeuj aaaeupty aaafwwkx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078767

Reference Citation

The crystal structure and related material properties of HfAlNi were obtained from the Materials Project database (MP-ID: mp-1078767, 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_HfAlNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.84250195
_cell_length_b   6.84250195
_cell_length_c   3.40775155
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998886
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfAlNi
_chemical_formula_sum   'Hf3 Al3 Ni3'
_cell_volume   138.17467887
_cell_formula_units_Z   3
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  0.40931436  0.40931436  0.50000000  1.0
  Hf  Hf1  1  0.59068564  -0.00000000  0.50000000  1.0
  Hf  Hf2  1  -0.00000000  0.59068564  0.50000000  1.0
  Al  Al3  1  0.74994076  0.74994076  -0.00000000  1.0
  Al  Al4  1  0.25005924  -0.00000000  -0.00000000  1.0
  Al  Al5  1  -0.00000000  0.25005924  0.00000000  1.0
  Ni  Ni6  1  0.66666700  0.33333300  -0.00000000  1.0
  Ni  Ni7  1  0.33333300  0.66666700  -0.00000000  1.0
  Ni  Ni8  1  -0.00000000  0.00000000  0.50000000  1.0

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