Cu3(NiO3)4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1043320 · Space group: Im-3 (#204)

Materials Project API

Basic Information

Formula

Cu3(NiO3)4

MP-ID

mp-1043320

Elements

Sites

Density

5.3158

g/cm³

Volume

192.86

Å³

Cell a

6.3041

Cell b

6.3041

Cell c

6.3041

α Angle

109.47

β Angle

109.47

γ Angle

109.47

Space Group

Im-3

Point Group

m-3

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.6802

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 17)

2θ	d (Å)	I	hkl
17.23	5.1473	22.2	(1,0,0)
24.46	3.6397	3.7	(1,1,-1)
30.07	2.9718	13.1	(1,1,0)
34.86	2.5736	100.0	(2,0,0)
39.13	2.3019	8.4	(2,1,-1)
46.69	1.9455	4.7	(2,1,0)
50.13	1.8198	24.7	(2,2,-2)
53.40	1.7158	4.5	(2,2,-1)
56.54	1.6277	2.4	(3,1,-1)
59.57	1.5520	3.2	(2,1,1)
62.51	1.4859	49.6	(2,2,0)
65.37	1.4276	2.3	(3,1,0)
70.91	1.3290	2.0	(3,2,-1)
73.61	1.2868	11.4	(4,0,0)
76.27	1.2484	2.6	(2,2,1)
81.51	1.1809	1.1	(3,2,0)
84.10	1.1510	16.3	(4,2,-2)

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Energy Properties

Formation Energy/atom

-0.72622

eV/atom

Energy/atom

-5.71536

eV/atom

Energy above Hull

0.1242

eV/atom

Uncorrected Energy

-4.7465

eV/atom

Volume/atom

10.15

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.8166

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.045710

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.632

Element Family

Metalloid-Nonmetal

Solute Fraction

0.368

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9097

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.5633

J/mol·K

Ω Parameter

8.7147

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.670%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7401

smaller = more stable mixing

VEC

6.368

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.532

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8281

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.516

Family

O-rich Multi-Component

Matrix Element

O · 0.632

Related Tasks

Related computation task IDs (2)

aaachjkr aaaeahrt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1043320

Reference Citation

The crystal structure and related material properties of Cu3(NiO3)4 were obtained from the Materials Project database (MP-ID: mp-1043320, 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_Cu3(NiO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.30410549
_cell_length_b   6.30410549
_cell_length_c   6.30410549
_cell_angle_alpha   109.47122063
_cell_angle_beta   109.47122063
_cell_angle_gamma   109.47122063
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu3(NiO3)4
_chemical_formula_sum   'Cu3 Ni4 O12'
_cell_volume   192.86282511
_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
  Cu  Cu0  1  0.50000000  0.00000000  0.50000000  1.0
  Cu  Cu1  1  0.50000000  0.50000000  0.00000000  1.0
  Cu  Cu2  1  0.00000000  0.50000000  0.50000000  1.0
  Ni  Ni3  1  0.00000000  0.50000000  0.00000000  1.0
  Ni  Ni4  1  0.50000000  0.00000000  0.00000000  1.0
  Ni  Ni5  1  0.50000000  0.50000000  0.50000000  1.0
  Ni  Ni6  1  0.00000000  0.00000000  0.50000000  1.0
  O  O7  1  0.31926400  0.14514900  0.82588500  1.0
  O  O8  1  0.68073600  0.85485100  0.17411500  1.0
  O  O9  1  0.68073600  0.50662100  0.82588500  1.0
  O  O10  1  0.49337900  0.17411500  0.31926400  1.0
  O  O11  1  0.17411500  0.31926400  0.49337900  1.0
  O  O12  1  0.82588500  0.31926400  0.14514900  1.0
  O  O13  1  0.85485100  0.17411500  0.68073600  1.0
  O  O14  1  0.82588500  0.68073600  0.50662100  1.0
  O  O15  1  0.31926400  0.49337900  0.17411500  1.0
  O  O16  1  0.50662100  0.82588500  0.68073600  1.0
  O  O17  1  0.17411500  0.68073600  0.85485100  1.0
  O  O18  1  0.14514900  0.82588500  0.31926400  1.0

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