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ZrInNi4

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

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

Basic Information

Formula
ZrInNi4
MP-ID
mp-637771
Elements
3
Sites
6
Density
9.0644
g/cm³
Volume
80.75
ų
Cell a
4.8517
Å
Cell b
4.8517
Å
Cell c
4.8517
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
Cubic F
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 20)
2θd (Å)Ihkl
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)
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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
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
0.001
GPa
GVRH
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
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.791
Family
Ni-based Alloy
Matrix Element
Ni · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
48,086.6960
Homogeneous Poisson ν
0.2500
Homogeneity
0.2500

Related Tasks

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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
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
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