ZrIn(Ni7B2)3

High-Entropy Materials HEA

MP-ID: mp-3292824 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

ZrIn(Ni7B2)3

MP-ID

mp-3292824

Elements

Sites

Density

8.6389

g/cm³

Volume

288.99

Å³

Cell a

7.4211

Cell b

7.4211

Cell c

7.4211

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 24)

2θ	d (Å)	I	hkl
16.90	5.2475	2.3	(1,1,0)
23.98	3.7105	2.2	(2,1,1)
28.20	3.1644	1.5	(2,2,1)
34.17	2.6237	2.5	(2,2,0)
38.36	2.3468	27.1	(3,2,1)
38.36	2.3468	19.4	(2,1,-1)
42.18	2.1423	37.6	(3,3,2)
42.18	2.1423	7.5	(1,3,0)
44.88	2.0198	100.0	(3,3,3)
44.88	2.0198	8.7	(2,3,0)
49.11	1.8553	27.0	(4,2,2)
51.52	1.7740	20.7	(4,3,2)
51.52	1.7740	6.9	(2,4,1)
52.30	1.7492	6.7	(3,4,3)
55.37	1.6594	4.6	(4,3,1)
57.59	1.6005	2.0	(4,4,3)
58.32	1.5822	10.4	(4,4,2)
58.32	1.5822	2.1	(2,4,0)
63.28	1.4696	1.8	(5,3,3)
71.98	1.3119	3.5	(4,0,4)
71.98	1.3119	1.7	(4,4,0)
74.56	1.2727	10.1	(5,5,4)
74.56	1.2727	3.0	(1,1,-4)
77.11	1.2368	26.8	(5,5,2)

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Energy Properties

Formation Energy/atom

-0.30674

eV/atom

Energy/atom

-12.06614

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.0661

eV/atom

Volume/atom

9.97

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.8689

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.724

Element Family

3d-TM

Solute Fraction

0.276

Interstitial Fraction

0.207

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7919

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.5841

J/mol·K

Ω Parameter

0.3078

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.155%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1252

smaller = more stable mixing

VEC

8.103

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-39.055

kJ/mol; negative = exothermic mixing

Entropy Norm

0.5713

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjbc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292824

Reference Citation

The crystal structure and related material properties of ZrIn(Ni7B2)3 were obtained from the Materials Project database (MP-ID: mp-3292824, 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_ZrIn(Ni7B2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.42106633
_cell_length_b   7.42106605
_cell_length_c   7.42106624
_cell_angle_alpha   59.99999485
_cell_angle_beta   59.99999610
_cell_angle_gamma   59.99999865
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrIn(Ni7B2)3
_chemical_formula_sum   'Zr1 In1 Ni21 B6'
_cell_volume   288.99071305
_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  0.25000000  0.25000000  0.25000000  1.0
  In  In1  1  0.75000000  0.75000000  0.75000000  1.0
  Ni  Ni2  1  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni3  1  0.61411039  0.61411039  0.15766983  1.0
  Ni  Ni4  1  0.61411039  0.15766983  0.61411039  1.0
  Ni  Ni5  1  0.15766983  0.61411039  0.61411039  1.0
  Ni  Ni6  1  0.61411039  0.61411039  0.61411039  1.0
  Ni  Ni7  1  0.38624427  0.38624427  0.84126618  1.0
  Ni  Ni8  1  0.38624427  0.84126618  0.38624427  1.0
  Ni  Ni9  1  0.84126618  0.38624427  0.38624427  1.0
  Ni  Ni10  1  0.38624427  0.38624427  0.38624427  1.0
  Ni  Ni11  1  0.00149405  0.00149405  0.33621757  1.0
  Ni  Ni12  1  0.66079532  0.00149405  0.33621757  1.0
  Ni  Ni13  1  0.00149405  0.66079532  0.33621757  1.0
  Ni  Ni14  1  0.66079532  0.33621757  0.00149405  1.0
  Ni  Ni15  1  0.00149405  0.33621757  0.00149405  1.0
  Ni  Ni16  1  0.00149405  0.33621757  0.66079532  1.0
  Ni  Ni17  1  0.33621757  0.66079532  0.00149405  1.0
  Ni  Ni18  1  0.33621757  0.00149405  0.66079532  1.0
  Ni  Ni19  1  0.33621757  0.00149405  0.00149405  1.0
  Ni  Ni20  1  0.00149405  0.00149405  0.66079532  1.0
  Ni  Ni21  1  0.00149405  0.66079532  0.00149405  1.0
  Ni  Ni22  1  0.66079532  0.00149405  0.00149405  1.0
  B  B23  1  0.72928385  0.72928385  0.27071615  1.0
  B  B24  1  0.27071615  0.72928385  0.27071615  1.0
  B  B25  1  0.72928385  0.27071615  0.27071615  1.0
  B  B26  1  0.27071615  0.27071615  0.72928385  1.0
  B  B27  1  0.72928385  0.27071615  0.72928385  1.0
  B  B28  1  0.27071615  0.72928385  0.72928385  1.0

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