ZrNi4Sn

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-30807 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

ZrNi4Sn

MP-ID

mp-30807

Elements

Sites

Density

8.8848

g/cm³

Volume

83.11

Å³

Cell a

4.8985

Cell b

4.8985

Cell c

4.8985

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
22.23	3.9996	1.7	(1,1,1)
36.69	2.4493	46.2	(2,1,1)
43.32	2.0887	100.0	(2,2,1)
45.35	1.9998	24.7	(2,2,2)
66.07	1.4141	16.7	(3,3,2)
70.65	1.3332	29.9	(3,3,1)
78.03	1.2246	23.4	(4,2,2)
89.47	1.0953	7.9	(4,3,1)

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Energy Properties

Formation Energy/atom

-0.37461

eV/atom

Energy/atom

-6.32091

eV/atom

Energy above Hull

0.0328

eV/atom

Uncorrected Energy

-6.3209

eV/atom

Volume/atom

13.85

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.2356

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002830

μB/Å³

Elastic Properties

K_VRH

0.001

GPa

G_VRH

0.001

GPa

Young's Modulus E

GPa

Poisson Ratio ν

0.253

Pugh Ratio K/G

1.679

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

62,934.810

Lame λ

0.001

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.667

Element Family

3d-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

0.3321

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.208%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2206

smaller = more stable mixing

VEC

8.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-34.556

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.769

Family

Ni-based Alloy

Matrix Element

Ni · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

62,934.8100

Homogeneous Poisson ν

0.2530

Homogeneity

0.2530

Related Tasks

Related computation task IDs (5)

aaadmnsd aaadsllz aaaeurya aaaezvbr aaafwxmt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30807

Reference Citation

The crystal structure and related material properties of ZrNi4Sn were obtained from the Materials Project database (MP-ID: mp-30807, 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_ZrNi4Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.89850061
_cell_length_b   4.89850061
_cell_length_c   4.89850061
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNi4Sn
_chemical_formula_sum   'Zr1 Ni4 Sn1'
_cell_volume   83.11406086
_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
  Zr  Zr0  1  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni1  1  0.37463300  0.37463300  0.37463300  1.0
  Ni  Ni2  1  0.37463300  0.37463300  0.87610000  1.0
  Ni  Ni3  1  0.37463300  0.87610000  0.37463300  1.0
  Ni  Ni4  1  0.87610000  0.37463300  0.37463300  1.0
  Sn  Sn5  1  0.75000000  0.75000000  0.75000000  1.0

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