ZrNiSn

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-30806 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

ZrNiSn

MP-ID

mp-30806

Elements

Sites

Density

6.9280

g/cm³

Volume

64.39

Å³

Cell a

4.4989

Cell b

4.4989

Cell c

4.4989

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 9)

2θ	d (Å)	I	hkl
24.23	3.6733	49.0	(1,1,1)
28.05	3.1812	2.5	(1,1,0)
40.09	2.2494	100.0	(2,1,1)
47.39	1.9183	25.1	(2,2,1)
57.98	1.5906	16.7	(2,2,0)
63.76	1.4596	10.7	(3,2,2)
72.83	1.2987	33.8	(3,3,2)
78.04	1.2244	8.3	(3,3,3)
86.54	1.1247	11.0	(4,2,2)

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Energy Properties

Formation Energy/atom

0.07464

eV/atom

Energy/atom

-6.03783

eV/atom

Energy above Hull

0.7588

eV/atom

Uncorrected Energy

-6.0378

eV/atom

Volume/atom

21.46

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0036

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000060

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zr · 0.333

Element Family

4d-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

0.2716

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.550%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2859

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-48.889

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.395

Family

Zr-rich Multi-Component

Matrix Element

Zr · 0.333

Related Tasks

Related computation task IDs (5)

aaacinje aaadxnqo aaaeuteg aaafauoq aaafbyhu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30806

Reference Citation

The crystal structure and related material properties of ZrNiSn were obtained from the Materials Project database (MP-ID: mp-30806, 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_ZrNiSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.49885800
_cell_length_b   4.49885800
_cell_length_c   4.49885800
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNiSn
_chemical_formula_sum   'Zr1 Ni1 Sn1'
_cell_volume   64.38606133
_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  0.50000000  0.50000000  0.50000000  1.0
  Sn  Sn2  1  0.75000000  0.75000000  0.75000000  1.0

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