HfNiSn

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-636297 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

HfNiSn

MP-ID

mp-636297

Elements

Sites

Density

8.9401

g/cm³

Volume

66.10

Å³

Cell a

4.5385

Cell b

4.5385

Cell c

4.5385

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

Crystal System

Cubic

Bravais Lattice

Stability

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 8)

2θ	d (Å)	I	hkl
24.01	3.7057	63.3	(1,1,1)
39.72	2.2693	100.0	(2,1,1)
46.95	1.9352	32.5	(2,2,1)
57.43	1.6046	17.1	(2,2,0)
63.14	1.4725	13.7	(3,2,2)
72.09	1.3102	34.8	(3,3,2)
77.23	1.2352	10.4	(3,3,3)
85.60	1.1346	11.4	(4,2,2)

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Energy Properties

Formation Energy/atom

0.25345

eV/atom

Energy/atom

-6.32885

eV/atom

Energy above Hull

0.8842

eV/atom

Uncorrected Energy

-6.3289

eV/atom

Volume/atom

22.03

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 · 0.333

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

0.4489

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.351%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3000

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-32.144

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.230

Family

Hf-rich Multi-Component

Matrix Element

Hf · 0.333

Related Tasks

Related computation task IDs (5)

aaaddwlv aaadmmar aaadrnaf aaaerazu aaafbyqc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-636297

Reference Citation

The crystal structure and related material properties of HfNiSn were obtained from the Materials Project database (MP-ID: mp-636297, 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_HfNiSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.53851962
_cell_length_b   4.53851962
_cell_length_c   4.53851962
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfNiSn
_chemical_formula_sum   'Hf1 Ni1 Sn1'
_cell_volume   66.10398694
_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  0.25000000  0.25000000  0.25000000  1.0
  Ni  Ni1  1  0.50000000  0.50000000  0.50000000  1.0
  Sn  Sn2  1  0.00000000  0.00000000  0.00000000  1.0

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