ZrInNi4

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-637771 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

ZrInNi4

MP-ID

mp-637771

Elements

Sites

Density

9.0644

g/cm³

Volume

80.75

Å³

Cell a

4.8517

Cell b

4.8517

Cell c

4.8517

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

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 20)

2θ	d (Å)	I	hkl
22.44	3.9614	2.5	(1,0,0)
25.97	3.4307	1.1	(1,1,0)
37.06	2.4259	65.3	(1,0,-1)
37.06	2.4259	13.1	(1,-1,0)
43.76	2.0688	100.0	(1,2,0)
43.76	2.0688	71.4	(2,1,0)
45.81	1.9807	32.6	(0,2,0)
45.81	1.9807	10.9	(2,0,0)
66.79	1.4006	2.2	(1,3,0)
66.79	1.4006	17.6	(1,1,-2)
66.79	1.4006	2.2	(3,1,0)
66.79	1.4006	4.4	(2,-1,-1)
71.44	1.3205	3.1	(2,3,0)
71.44	1.3205	15.4	(2,2,-1)
71.44	1.3205	21.5	(3,2,0)
71.44	1.3205	6.1	(3,0,2)
71.44	1.3205	3.1	(3,0,0)
78.93	1.2129	13.0	(0,2,-2)
78.93	1.2129	6.5	(2,2,4)
78.93	1.2129	19.5	(2,0,-2)

Get direct link

Energy Properties

Formation Energy/atom

-0.36620

eV/atom

Energy/atom

-6.10410

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.9204

eV/atom

Volume/atom

13.46

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

0.001

GPa

G_VRH

0.000

GPa

Young's Modulus E

GPa

Poisson Ratio ν

0.250

Pugh Ratio K/G

1.657

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

48,086.696

Lame λ

0.000

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

0.3522

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.655%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2119

smaller = more stable mixing

VEC

7.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-32.320

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.791

Family

Ni-based Alloy

Matrix Element

Ni · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

48,086.6960

Homogeneous Poisson ν

0.2500

Homogeneity

0.2500

Related Tasks

Related computation task IDs (5)

aaadmvrx aaadssqo aaaelyos aaaeutyh aaafwwst

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-637771

Reference Citation

The crystal structure and related material properties of ZrInNi4 were obtained from the Materials Project database (MP-ID: mp-637771, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_ZrInNi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85169899
_cell_length_b   4.85170014
_cell_length_c   4.85169967
_cell_angle_alpha   60.00000329
_cell_angle_beta   59.99999541
_cell_angle_gamma   59.99998880
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrInNi4
_chemical_formula_sum   'Zr1 In1 Ni4'
_cell_volume   80.75448842
_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
  In  In1  1  0.25000000  0.25000000  0.25000000  1.0
  Ni  Ni2  1  0.62482988  0.62482988  0.12551037  1.0
  Ni  Ni3  1  0.62482988  0.62482988  0.62482988  1.0
  Ni  Ni4  1  0.12551037  0.62482988  0.62482988  1.0
  Ni  Ni5  1  0.62482988  0.12551037  0.62482988  1.0

Get direct link