Nb4CoNi

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201585 · Space group: I422 (#97)

Materials Project API

Basic Information

Formula

Nb4CoNi

MP-ID

mp-3201585

Elements

Sites

Density

8.6482

g/cm³

Volume

93.94

Å³

Cell a

5.0116

Cell b

5.0116

Cell c

5.0116

α Angle

104.06

β Angle

104.06

γ Angle

120.94

Space Group

I422

Point Group

422

Crystal System

Tetragonal

Bravais Lattice

Stability

Yes

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
36.37	2.4703	13.6	(1,1,-1)
37.34	2.4081	33.3	(2,-1,-1)
37.34	2.4081	100.0	(1,-2,1)
41.41	2.1803	10.8	(2,-2,0)
42.04	2.1493	15.8	(2,0,-1)
42.04	2.1493	15.8	(0,2,-1)
46.57	1.9501	44.9	(2,-2,1)
47.14	1.9279	24.0	(2,0,-2)
47.14	1.9279	8.0	(0,2,0)
60.01	1.5417	1.5	(2,-2,2)
60.49	1.5306	2.4	(3,-1,-2)
64.06	1.4535	2.4	(3,-3,0)
64.06	1.4535	2.4	(0,0,3)
65.17	1.4315	17.1	(3,-2,1)
66.08	1.4139	17.9	(3,0,-2)
66.08	1.4139	6.0	(0,3,-1)
67.98	1.3789	6.6	(3,-3,1)
72.24	1.3079	7.4	(3,-1,-3)
72.24	1.3079	7.4	(3,-1,1)
75.96	1.2527	5.7	(4,-2,-1)
75.96	1.2527	17.0	(1,1,-4)
77.24	1.2351	5.6	(2,2,-2)
87.43	1.1156	7.3	(4,-3,1)
87.43	1.1156	7.3	(3,-4,-1)

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Energy Properties

Formation Energy/atom

-0.11687

eV/atom

Energy/atom

-20.80891

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.8089

eV/atom

Volume/atom

15.66

Å³

c/a Ratio

1.0000

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 · 0.667

Element Family

4d-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

0.7129

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.303%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1393

smaller = more stable mixing

VEC

6.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-24.444

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

Nb-rich Multi-Component

Matrix Element

Nb · 0.667

Related Tasks

Related computation task IDs (1)

aaahaebx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201585

Reference Citation

The crystal structure and related material properties of Nb4CoNi were obtained from the Materials Project database (MP-ID: mp-3201585, 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_Nb4CoNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01163842
_cell_length_b   5.01163821
_cell_length_c   5.01163825
_cell_angle_alpha   104.06126911
_cell_angle_beta   104.06126784
_cell_angle_gamma   120.93607450
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb4CoNi
_chemical_formula_sum   'Nb4 Co1 Ni1'
_cell_volume   93.94098857
_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  0.40899661  0.90899661  0.81799523  1.0
  Nb  Nb1  1  0.09100339  0.59100339  0.18200477  1.0
  Nb  Nb2  1  0.59100339  0.40899661  0.50000000  1.0
  Nb  Nb3  1  0.90899661  0.09100339  0.50000000  1.0
  Co  Co4  1  0.50000000  0.50000000  0.00000000  1.0
  Ni  Ni5  1  0.00000000  0.00000000  0.00000000  1.0

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