CuNi4O5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-772088 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

CuNi4O5

MP-ID

mp-772088

Elements

Sites

Density

6.7098

g/cm³

Volume

187.25

Å³

Cell a

12.2960

Cell b

12.2960

Cell c

5.1597

α Angle

85.90

β Angle

85.90

γ Angle

13.93

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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 19)

2θ	d (Å)	I	hkl
36.92	2.4347	28.6	(5,5,0)
36.93	2.4338	28.6	(2,2,2)
36.94	2.4332	57.1	(2,1,-1)
42.89	2.1087	100.0	(4,3,1)
42.95	2.1056	49.8	(3,3,-2)
62.24	1.4916	14.4	(7,7,2)
62.29	1.4906	14.4	(1,-1,0)
62.31	1.4902	28.8	(7,6,-1)
62.33	1.4898	28.8	(1,0,3)
74.63	1.2718	7.3	(9,8,1)
74.65	1.2715	7.3	(6,5,3)
74.66	1.2713	7.3	(6,4,0)
74.67	1.2711	7.3	(3,1,2)
74.73	1.2703	3.6	(8,8,-2)
74.75	1.2700	7.2	(5,4,-3)
74.75	1.2699	3.6	(1,1,-4)
78.58	1.2174	6.7	(10,10,0)
78.62	1.2169	6.7	(4,4,4)
78.64	1.2166	13.4	(4,2,-2)

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Energy Properties

Formation Energy/atom

-1.07308

eV/atom

Energy/atom

-6.26904

eV/atom

Energy above Hull

0.0899

eV/atom

Uncorrected Energy

-4.9091

eV/atom

Volume/atom

9.36

Å³

c/a Ratio

0.4196

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

14.0008

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.074770

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

0.9433

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.8430

J/mol·K

Ω Parameter

10.4704

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.086%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7660

smaller = more stable mixing

VEC

7.100

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.640

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8587

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.481

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Related Tasks

Related computation task IDs (3)

aaabziid aaadruia aaaeabsz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-772088

Reference Citation

The crystal structure and related material properties of CuNi4O5 were obtained from the Materials Project database (MP-ID: mp-772088, 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_CuNi4O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.29602165
_cell_length_b   12.29602165
_cell_length_c   5.15971656
_cell_angle_alpha   85.90129671
_cell_angle_beta   85.90129671
_cell_angle_gamma   13.92539410
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuNi4O5
_chemical_formula_sum   'Cu2 Ni8 O10'
_cell_volume   187.25224553
_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  0.90001300  0.90001300  0.69953100  1.0
  Cu  Cu1  1  0.09998700  0.09998700  0.30046900  1.0
  Ni  Ni2  1  0.20035300  0.20035300  0.60026400  1.0
  Ni  Ni3  1  0.69949500  0.69949500  0.10008300  1.0
  Ni  Ni4  1  0.60003000  0.60003000  0.79966000  1.0
  Ni  Ni5  1  0.50000000  0.50000000  0.50000000  1.0
  Ni  Ni6  1  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni7  1  0.30050500  0.30050500  0.89991700  1.0
  Ni  Ni8  1  0.39997000  0.39997000  0.20034000  1.0
  Ni  Ni9  1  0.79964700  0.79964700  0.39973600  1.0
  O  O10  1  0.75033800  0.75033800  0.75107000  1.0
  O  O11  1  0.65106000  0.65106000  0.45426300  1.0
  O  O12  1  0.15035600  0.15035600  0.94595300  1.0
  O  O13  1  0.04944000  0.04944000  0.65331800  1.0
  O  O14  1  0.24966200  0.24966200  0.24893000  1.0
  O  O15  1  0.34894000  0.34894000  0.54573700  1.0
  O  O16  1  0.45109900  0.45109900  0.85340600  1.0
  O  O17  1  0.54890100  0.54890100  0.14659400  1.0
  O  O18  1  0.84964400  0.84964400  0.05404700  1.0
  O  O19  1  0.95056000  0.95056000  0.34668200  1.0

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