Nb8CuNi3N2

High-Entropy Materials HEA

MP-ID: mp-3294586 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

Nb8CuNi3N2

MP-ID

mp-3294586

Elements

Sites

Density

8.4742

g/cm³

Volume

396.17

Å³

Cell a

8.2436

Cell b

8.2436

Cell c

8.2458

α Angle

59.99

β Angle

59.99

γ Angle

60.00

Space Group

Imm2

Point Group

mm2

Crystal System

Orthorhombic

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
13.15	6.7318	1.6	(0,0,1)
13.15	6.7305	1.7	(1,0,0)
26.48	3.3659	3.1	(0,0,2)
26.49	3.3652	2.9	(2,0,0)
33.50	2.6752	15.1	(1,1,3)
33.50	2.6747	30.2	(1,0,-2)
33.51	2.6745	15.7	(2,-1,0)
33.51	2.6745	31.4	(2,0,-1)
37.80	2.3802	53.7	(1,0,3)
37.80	2.3797	25.7	(1,1,-2)
37.81	2.3797	27.5	(1,-2,1)
37.81	2.3797	27.5	(2,-1,-1)
37.81	2.3795	29.0	(3,1,0)
40.19	2.2440	100.0	(2,0,3)
40.19	2.2439	59.4	(0,0,3)
40.19	2.2438	24.1	(2,-1,2)
40.19	2.2438	72.4	(3,0,2)
40.20	2.2435	56.0	(3,0,0)
40.20	2.2434	49.2	(2,2,-1)
40.20	2.2434	48.7	(3,2,0)
43.92	2.0615	15.6	(2,2,4)
43.93	2.0609	16.0	(0,2,-2)
43.93	2.0609	48.0	(2,0,-2)
43.93	2.0608	16.5	(2,-2,0)

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Energy Properties

Formation Energy/atom

-0.57357

eV/atom

Energy/atom

-19.35372

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.3537

eV/atom

Volume/atom

14.15

Å³

c/a Ratio

1.0003

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

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 · 0.571

Element Family

4d-TM

Solute Fraction

0.429

Interstitial Fraction

0.143

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1164

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2815

J/mol·K

Ω Parameter

0.3139

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.648%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4869

smaller = more stable mixing

VEC

6.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-60.539

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8053

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflqw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294586

Reference Citation

The crystal structure and related material properties of Nb8CuNi3N2 were obtained from the Materials Project database (MP-ID: mp-3294586, 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_Nb8CuNi3N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.24355763
_cell_length_b   8.24355798
_cell_length_c   8.24581792
_cell_angle_alpha   59.99093487
_cell_angle_beta   59.99093346
_cell_angle_gamma   59.99847850
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb8CuNi3N2
_chemical_formula_sum   'Nb16 Cu2 Ni6 N4'
_cell_volume   396.17183848
_cell_formula_units_Z   2
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  0.43343243  0.06641082  0.06709764  1.0
  Nb  Nb1  1  0.06641082  0.43343243  0.43305811  1.0
  Nb  Nb2  1  0.06641082  0.43343243  0.06709764  1.0
  Nb  Nb3  1  0.06597835  0.06597835  0.43402165  1.0
  Nb  Nb4  1  0.43343243  0.06641082  0.43305811  1.0
  Nb  Nb5  1  0.43214149  0.43214149  0.06785851  1.0
  Nb  Nb6  1  0.18575889  0.81577222  0.18213088  1.0
  Nb  Nb7  1  0.81577222  0.18575889  0.81633701  1.0
  Nb  Nb8  1  0.81577222  0.18575889  0.18213088  1.0
  Nb  Nb9  1  0.18292436  0.18292436  0.81707564  1.0
  Nb  Nb10  1  0.18575889  0.81577222  0.81633701  1.0
  Nb  Nb11  1  0.81519879  0.81519879  0.18480121  1.0
  Nb  Nb12  1  0.62276113  0.62276113  0.62816657  1.0
  Nb  Nb13  1  0.62276113  0.62276113  0.12631116  1.0
  Nb  Nb14  1  0.12911953  0.61957564  0.62565341  1.0
  Nb  Nb15  1  0.61957564  0.12911953  0.62565341  1.0
  Cu  Cu16  1  0.83240474  0.83240474  0.83124344  1.0
  Cu  Cu17  1  0.83240474  0.83240474  0.50394507  1.0
  Ni  Ni18  1  0.51389725  0.82977524  0.82816226  1.0
  Ni  Ni19  1  0.82977524  0.51389725  0.82816226  1.0
  Ni  Ni20  1  0.42109211  0.42109211  0.42160503  1.0
  Ni  Ni21  1  0.42109211  0.42109211  0.73621175  1.0
  Ni  Ni22  1  0.42113089  0.73581824  0.42152543  1.0
  Ni  Ni23  1  0.73581824  0.42113089  0.42152543  1.0
  N  N24  1  0.12422705  0.62618078  0.12479559  1.0
  N  N25  1  0.62618078  0.12422705  0.12479559  1.0
  N  N26  1  0.12438285  0.12438285  0.62624236  1.0
  N  N27  1  0.12438285  0.12438285  0.12499195  1.0

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