CaCu3(NiO3)4

High-Entropy Materials HEA

MP-ID: mp-1043133 · Space group: Im-3 (#204)

Materials Project API

Basic Information

Formula

CaCu3(NiO3)4

MP-ID

mp-1043133

Elements

Sites

Density

5.6778

g/cm³

Volume

192.29

Å³

Cell a

6.2979

Cell b

6.2979

Cell c

6.2979

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 11)

2θ	d (Å)	I	hkl
17.24	5.1422	2.6	(1,0,0)
30.10	2.9688	3.4	(1,1,0)
34.90	2.5711	100.0	(2,0,0)
39.17	2.2997	5.3	(2,1,-1)
46.74	1.9436	2.6	(2,1,0)
50.18	1.8180	24.8	(2,2,-2)
53.46	1.7141	1.2	(3,0,0)
62.58	1.4844	47.8	(2,2,0)
73.69	1.2855	11.4	(4,0,0)
76.36	1.2472	1.6	(2,2,1)
84.21	1.1498	15.8	(4,2,-2)

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Energy Properties

Formation Energy/atom

-1.14220

eV/atom

Energy/atom

-5.98216

eV/atom

Energy above Hull

0.0514

eV/atom

Uncorrected Energy

-5.0618

eV/atom

Volume/atom

9.61

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.9999

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.015600

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0627

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8356

J/mol·K

Ω Parameter

7.5777

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.962%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8290

smaller = more stable mixing

VEC

6.150

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.744

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7666

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaachjdo aaadroip aaaeaexf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1043133

Reference Citation

The crystal structure and related material properties of CaCu3(NiO3)4 were obtained from the Materials Project database (MP-ID: mp-1043133, 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_CaCu3(NiO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.29785278
_cell_length_b   6.29785278
_cell_length_c   6.29785278
_cell_angle_alpha   109.47122063
_cell_angle_beta   109.47122063
_cell_angle_gamma   109.47122063
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCu3(NiO3)4
_chemical_formula_sum   'Ca1 Cu3 Ni4 O12'
_cell_volume   192.28952330
_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
  Ca  Ca0  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu1  1  0.50000000  0.00000000  0.50000000  1.0
  Cu  Cu2  1  0.50000000  0.50000000  0.00000000  1.0
  Cu  Cu3  1  0.00000000  0.50000000  0.50000000  1.0
  Ni  Ni4  1  0.00000000  0.50000000  0.00000000  1.0
  Ni  Ni5  1  0.50000000  0.00000000  0.00000000  1.0
  Ni  Ni6  1  0.50000000  0.50000000  0.50000000  1.0
  Ni  Ni7  1  0.00000000  0.00000000  0.50000000  1.0
  O  O8  1  0.31053400  0.13935500  0.82882100  1.0
  O  O9  1  0.68946600  0.86064500  0.17117900  1.0
  O  O10  1  0.68946600  0.51828700  0.82882100  1.0
  O  O11  1  0.48171300  0.17117900  0.31053400  1.0
  O  O12  1  0.17117900  0.31053400  0.48171300  1.0
  O  O13  1  0.82882100  0.31053400  0.13935500  1.0
  O  O14  1  0.86064500  0.17117900  0.68946600  1.0
  O  O15  1  0.82882100  0.68946600  0.51828700  1.0
  O  O16  1  0.31053400  0.48171300  0.17117900  1.0
  O  O17  1  0.51828700  0.82882100  0.68946600  1.0
  O  O18  1  0.17117900  0.68946600  0.86064500  1.0
  O  O19  1  0.13935500  0.82882100  0.31053400  1.0

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