NbInNi

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1055899 · Space group: I4mm (#107)

Materials Project API

Basic Information

Formula

NbInNi

MP-ID

mp-1055899

Elements

Sites

Density

8.7529

g/cm³

Volume

50.54

Å³

Cell a

5.8927

Cell b

5.8921

Cell c

5.8992

α Angle

29.82

β Angle

29.83

γ Angle

42.66

Space Group

I4mm

Point Group

4mm

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
30.54	2.9268	12.1	(0,1,1)
30.56	2.9255	12.1	(1,0,1)
30.57	2.9244	11.6	(1,0,0)
30.59	2.9227	11.6	(0,1,0)
32.63	2.7444	34.6	(2,2,2)
38.50	2.3381	100.0	(1,2,2)
38.51	2.3376	99.9	(2,1,2)
38.57	2.3344	100.0	(2,1,1)
38.59	2.3333	99.9	(1,2,1)
42.06	2.1483	86.3	(0,0,1)
42.16	2.1432	85.7	(1,-1,0)
49.84	1.8296	33.2	(3,3,3)
51.32	1.7803	3.1	(2,3,3)
51.32	1.7802	3.0	(3,2,3)
51.40	1.7776	2.8	(3,2,2)
51.42	1.7770	2.9	(2,3,2)
54.15	1.6937	8.2	(2,2,3)
54.29	1.6896	7.8	(2,2,1)
54.30	1.6893	8.0	(3,1,2)
54.31	1.6890	7.9	(1,3,2)
61.06	1.5177	27.4	(1,-1,-1)
61.09	1.5169	27.3	(1,-1,1)
67.12	1.3946	12.9	(3,3,4)
67.14	1.3942	7.3	(3,4,4)

Get direct link

Energy Properties

Formation Energy/atom

-0.05836

eV/atom

Energy/atom

-6.27190

eV/atom

Energy above Hull

0.0918

eV/atom

Uncorrected Energy

-6.2719

eV/atom

Volume/atom

16.85

Å³

c/a Ratio

1.0011

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

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

Nb · 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

1.0837

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.052%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1271

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.788

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.533

Family

Nb-rich Multi-Component

Matrix Element

Nb · 0.333

Related Tasks

Related computation task IDs (2)

aaacibzn aaacibzo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1055899

Reference Citation

The crystal structure and related material properties of NbInNi were obtained from the Materials Project database (MP-ID: mp-1055899, 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_NbInNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.89273611
_cell_length_b   5.89208889
_cell_length_c   5.89917633
_cell_angle_alpha   29.81797747
_cell_angle_beta   29.83293598
_cell_angle_gamma   42.65827245
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbInNi
_chemical_formula_sum   'Nb1 In1 Ni1'
_cell_volume   50.54321930
_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
  Nb  Nb0  1  0.27322700  0.27284700  0.25157500  1.0
  In  In1  1  0.57137400  0.57009800  0.24893400  1.0
  Ni  Ni2  1  0.90539700  0.90705500  0.24949100  1.0

Get direct link