CuNi3O4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-761415 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

CuNi3O4

MP-ID

mp-761415

Elements

Sites

Density

6.6111

g/cm³

Volume

152.52

Å³

Cell a

5.8631

Cell b

5.8628

Cell c

6.0726

α Angle

61.14

β Angle

61.13

γ Angle

90.00

Space Group

Cmmm

Point Group

mmm

Crystal System

Orthorhombic

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
36.74	2.4459	51.4	(2,0,2)
36.74	2.4459	51.4	(2,0,0)
36.75	2.4459	51.6	(0,2,2)
36.75	2.4458	51.6	(0,2,0)
40.67	2.2186	100.0	(0,0,2)
43.67	2.0729	82.3	(2,-2,0)
43.67	2.0728	82.3	(2,2,2)
61.19	1.5147	26.0	(2,-2,2)
61.19	1.5146	26.0	(2,2,4)
61.19	1.5146	26.0	(2,-2,-2)
61.19	1.5146	26.0	(2,2,0)
63.46	1.4658	23.6	(4,0,2)
63.47	1.4657	23.4	(0,4,2)
71.44	1.3205	7.8	(2,0,4)
71.44	1.3205	7.8	(2,0,-2)
71.44	1.3205	7.8	(0,2,4)
71.44	1.3205	7.8	(0,2,-2)
75.64	1.2573	6.2	(4,-2,2)
75.64	1.2573	6.2	(4,-2,0)
75.64	1.2573	6.2	(4,2,4)
75.64	1.2573	6.2	(4,2,2)
75.64	1.2573	6.3	(2,-4,-2)
75.64	1.2573	6.3	(2,-4,0)
75.64	1.2572	6.3	(2,4,4)

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Energy Properties

Formation Energy/atom

-1.08484

eV/atom

Energy/atom

-6.23877

eV/atom

Energy above Hull

0.0644

eV/atom

Uncorrected Energy

-4.9424

eV/atom

Volume/atom

9.53

Å³

c/a Ratio

1.0357

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0004

μB

Mag. Ordering

AFM

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

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9743

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1005

J/mol·K

Ω Parameter

9.1281

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.160%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7663

smaller = more stable mixing

VEC

7.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.750

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8869

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.488

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Related Tasks

Related computation task IDs (5)

aaacuxhb aaadonpn aaadwfam aaaeptoz aaafblxm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-761415

Reference Citation

The crystal structure and related material properties of CuNi3O4 were obtained from the Materials Project database (MP-ID: mp-761415, 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_CuNi3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.86304942
_cell_length_b   5.86277859
_cell_length_c   6.07257645
_cell_angle_alpha   61.13640297
_cell_angle_beta   61.13483863
_cell_angle_gamma   90.00069791
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuNi3O4
_chemical_formula_sum   'Cu2 Ni6 O8'
_cell_volume   152.52431614
_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
  Cu  Cu0  1  0.99998300  0.49998100  0.00003000  1.0
  Cu  Cu1  1  0.49998000  0.49999900  0.99998800  1.0
  Ni  Ni2  1  0.50000200  0.99999700  0.00000000  1.0
  Ni  Ni3  1  0.00001000  0.00000300  0.49999700  1.0
  Ni  Ni4  1  0.50000500  0.00000700  0.49999300  1.0
  Ni  Ni5  1  0.99999600  0.00000000  0.99999900  1.0
  Ni  Ni6  1  0.00001000  0.50000700  0.49999500  1.0
  Ni  Ni7  1  0.50001100  0.50000400  0.49999700  1.0
  O  O8  1  0.72752300  0.22743400  0.54496100  1.0
  O  O9  1  0.22768800  0.22776600  0.54463200  1.0
  O  O10  1  0.27248500  0.77256600  0.45503800  1.0
  O  O11  1  0.77231900  0.77223900  0.45536800  1.0
  O  O12  1  0.75031600  0.26341400  0.99996900  1.0
  O  O13  1  0.24976400  0.26340300  0.99997200  1.0
  O  O14  1  0.75023100  0.73659000  0.00002900  1.0
  O  O15  1  0.24967800  0.73659000  0.00003200  1.0

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