Zr2InNi2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-632502 · Space group: P4_2/mnm (#136)

Materials Project API

Basic Information

Formula

Zr2InNi2

MP-ID

mp-632502

Elements

Sites

Density

8.0488

g/cm³

Volume

342.18

Å³

Cell a

7.1756

Cell b

7.1756

Cell c

6.6458

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4_2/mnm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
26.83	3.3229	2.2	(0,0,2)
27.80	3.2090	5.2	(2,1,0)
32.20	2.7798	15.7	(1,1,2)
35.38	2.5370	17.6	(2,2,0)
36.87	2.4379	51.1	(2,0,2)
39.02	2.3083	100.0	(2,1,2)
39.72	2.2691	68.0	(3,1,0)
42.08	2.1474	1.1	(3,1,1)
44.95	2.0164	2.9	(2,2,2)
45.58	1.9902	5.5	(3,2,0)
48.59	1.8739	7.9	(3,1,2)
50.90	1.7939	2.1	(4,0,0)
52.59	1.7403	7.9	(4,1,0)
53.68	1.7074	5.5	(3,2,2)
54.23	1.6913	3.0	(3,3,0)
55.29	1.6614	14.9	(0,0,4)
57.43	1.6045	7.6	(4,2,0)
58.47	1.5786	1.8	(4,0,2)
60.01	1.5417	10.3	(4,1,2)
61.52	1.5073	13.8	(3,3,2)
63.00	1.4754	1.4	(2,1,4)
64.49	1.4449	2.3	(4,2,2)
66.44	1.4073	3.4	(5,1,0)
67.37	1.3899	5.1	(2,2,4)

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Energy Properties

Formation Energy/atom

-0.50014

eV/atom

Energy/atom

-6.78311

eV/atom

Energy above Hull

0.0021

eV/atom

Uncorrected Energy

-18.9566

eV/atom

Volume/atom

17.11

Å³

c/a Ratio

0.9262

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

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zr · 0.400

Element Family

4d-TM

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

0.3518

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.893%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2672

smaller = more stable mixing

VEC

6.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-40.601

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.632

Family

Zr-rich Multi-Component

Matrix Element

Zr · 0.400

Related Tasks

Related computation task IDs (2)

aaaduuym aaaevzon

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-632502

Reference Citation

The crystal structure and related material properties of Zr2InNi2 were obtained from the Materials Project database (MP-ID: mp-632502, 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_Zr2InNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.17559220
_cell_length_b   7.17559220
_cell_length_c   6.64577087
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2InNi2
_chemical_formula_sum   'Zr8 In4 Ni8'
_cell_volume   342.18491655
_cell_formula_units_Z   4
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  0.82579739  0.82579739  -0.00000000  1.0
  Zr  Zr1  1  0.67420261  0.32579739  0.50000000  1.0
  Zr  Zr2  1  0.33837314  0.66162686  -0.00000000  1.0
  Zr  Zr3  1  0.16162686  0.16162686  0.50000000  1.0
  Zr  Zr4  1  0.17420261  0.17420261  -0.00000000  1.0
  Zr  Zr5  1  0.83837314  0.83837314  0.50000000  1.0
  Zr  Zr6  1  0.66162686  0.33837314  -0.00000000  1.0
  Zr  Zr7  1  0.32579739  0.67420261  0.50000000  1.0
  In  In8  1  0.50000000  -0.00000000  0.75000000  1.0
  In  In9  1  0.50000000  -0.00000000  0.25000000  1.0
  In  In10  1  -0.00000000  0.50000000  0.25000000  1.0
  In  In11  1  -0.00000000  0.50000000  0.75000000  1.0
  Ni  Ni12  1  0.12465464  0.87534536  0.23294695  1.0
  Ni  Ni13  1  0.12465464  0.87534536  0.76705305  1.0
  Ni  Ni14  1  0.62465464  0.62465464  0.73294695  1.0
  Ni  Ni15  1  0.87534536  0.12465464  0.76705305  1.0
  Ni  Ni16  1  0.37534536  0.37534536  0.26705305  1.0
  Ni  Ni17  1  0.62465464  0.62465464  0.26705305  1.0
  Ni  Ni18  1  0.87534536  0.12465464  0.23294695  1.0
  Ni  Ni19  1  0.37534536  0.37534536  0.73294695  1.0

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