AlCu3(NiO3)4

High-Entropy Materials HEA

MP-ID: mp-1045829 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

AlCu3(NiO3)4

MP-ID

mp-1045829

Elements

Sites

Density

5.7854

g/cm³

Volume

184.95

Å³

Cell a

6.1918

Cell b

6.1918

Cell c

7.1672

α Angle

55.13

β Angle

55.13

γ Angle

70.95

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 24)

2θ	d (Å)	I	hkl
17.38	5.1038	2.0	(0,0,1)
17.46	5.0799	4.4	(1,0,0)
17.48	5.0746	4.5	(1,0,1)
17.59	5.0425	2.2	(1,1,1)
24.78	3.5933	1.5	(1,-1,0)
24.80	3.5908	1.5	(1,1,0)
24.85	3.5834	1.5	(1,1,2)
30.37	2.9431	3.1	(1,0,-1)
30.40	2.9400	3.5	(1,0,2)
30.42	2.9381	4.1	(1,-1,1)
30.55	2.9263	3.6	(2,0,1)
30.62	2.9195	4.6	(2,1,1)
30.66	2.9164	4.3	(2,1,2)
35.17	2.5519	51.2	(0,0,2)
35.34	2.5400	100.0	(2,0,0)
35.38	2.5373	99.5	(2,0,2)
35.61	2.5213	47.6	(2,2,2)
39.55	2.2788	2.1	(1,1,-1)
39.62	2.2750	1.0	(1,1,3)
39.66	2.2724	3.8	(2,-1,0)
39.67	2.2720	1.5	(2,-1,1)
39.69	2.2712	1.5	(2,1,0)
39.76	2.2669	3.7	(2,1,3)
39.85	2.2624	1.7	(2,2,1)

Get direct link

Energy Properties

Formation Energy/atom

-1.00328

eV/atom

Energy/atom

-5.93025

eV/atom

Energy above Hull

0.2341

eV/atom

Uncorrected Energy

-5.0099

eV/atom

Volume/atom

9.25

Å³

c/a Ratio

1.1575

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9996

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.021620

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

12.9217

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.403%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7722

smaller = more stable mixing

VEC

6.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.430

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7666

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachncy aaaeadkg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1045829

Reference Citation

The crystal structure and related material properties of AlCu3(NiO3)4 were obtained from the Materials Project database (MP-ID: mp-1045829, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_AlCu3(NiO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.19183010
_cell_length_b   6.19183010
_cell_length_c   7.16722214
_cell_angle_alpha   55.12695883
_cell_angle_beta   55.12695883
_cell_angle_gamma   70.94679106
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCu3(NiO3)4
_chemical_formula_sum   'Al1 Cu3 Ni4 O12'
_cell_volume   184.95341397
_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
  Al  Al0  1  0.00000000  0.00000000  0.50000000  1.0
  Cu  Cu1  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu2  1  0.50000000  0.50000000  0.50000000  1.0
  Cu  Cu3  1  0.50000000  0.50000000  0.00000000  1.0
  Ni  Ni4  1  0.00000000  0.50000000  0.00000000  1.0
  Ni  Ni5  1  0.00000000  0.50000000  0.50000000  1.0
  Ni  Ni6  1  0.50000000  0.00000000  0.00000000  1.0
  Ni  Ni7  1  0.50000000  0.00000000  0.50000000  1.0
  O  O8  1  0.69038000  0.69038000  0.98442400  1.0
  O  O9  1  0.30962000  0.30962000  0.01557600  1.0
  O  O10  1  0.29156100  0.29156100  0.36576000  1.0
  O  O11  1  0.53254600  0.13539500  0.66335200  1.0
  O  O12  1  0.83289200  0.16336100  0.20211000  1.0
  O  O13  1  0.16336100  0.83289200  0.20211000  1.0
  O  O14  1  0.13539500  0.53254600  0.66335200  1.0
  O  O15  1  0.16710800  0.83663900  0.79789000  1.0
  O  O16  1  0.70843900  0.70843900  0.63424000  1.0
  O  O17  1  0.46745400  0.86460500  0.33664800  1.0
  O  O18  1  0.83663900  0.16710800  0.79789000  1.0
  O  O19  1  0.86460500  0.46745400  0.33664800  1.0

Get direct link