Al(NiO2)3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1045119 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

Al(NiO2)3

MP-ID

mp-1045119

Elements

Sites

Density

4.8340

g/cm³

Volume

410.92

Å³

Cell a

17.4480

Cell b

5.7579

Cell c

5.7579

α Angle

59.97

β Angle

60.32

γ Angle

60.32

Space Group

P-3m1

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
6.17	14.3165	4.3	(1,0,0)
12.37	7.1582	2.6	(2,0,0)
18.59	4.7722	58.7	(3,0,0)
18.84	4.7098	2.5	(1,1,1)
18.84	4.7096	50.1	(3,1,1)
18.85	4.7077	100.0	(0,1,0)
18.85	4.7076	5.1	(2,1,0)
25.84	3.4481	1.8	(1,-1,-1)
25.85	3.4471	3.7	(4,1,0)
30.75	2.9077	1.8	(6,1,1)
30.75	2.9074	3.6	(3,0,-1)
31.06	2.8789	3.3	(3,2,1)
31.08	2.8776	1.6	(0,1,-1)
36.17	2.4832	16.0	(3,-1,-1)
36.18	2.4828	15.8	(6,0,1)
36.18	2.4828	15.8	(6,1,0)
36.45	2.4652	34.2	(0,2,1)
36.45	2.4650	17.0	(6,1,2)
36.45	2.4650	17.0	(6,2,1)
36.46	2.4642	16.9	(3,-1,1)
36.46	2.4642	16.9	(3,1,-1)
36.58	2.4567	16.2	(3,2,2)
36.60	2.4555	32.6	(3,2,0)
37.70	2.3861	12.0	(6,0,0)

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Energy Properties

Formation Energy/atom

-1.53840

eV/atom

Energy/atom

-6.61577

eV/atom

Energy above Hull

0.0532

eV/atom

Uncorrected Energy

-5.4413

eV/atom

Volume/atom

10.27

Å³

c/a Ratio

0.3300

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.0003

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.029200

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

0.8979

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4655

J/mol·K

Ω Parameter

1.8229

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.949%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7906

smaller = more stable mixing

VEC

5.700

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.640

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8173

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.556

Family

O-rich Multi-Component

Matrix Element

O · 0.600

Related Tasks

Related computation task IDs (1)

aaadzqww

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1045119

Reference Citation

The crystal structure and related material properties of Al(NiO2)3 were obtained from the Materials Project database (MP-ID: mp-1045119, 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_Al(NiO2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   17.44794660
_cell_length_b   5.75787893
_cell_length_c   5.75787926
_cell_angle_alpha   59.96879094
_cell_angle_beta   60.32304060
_cell_angle_gamma   60.32304807
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al(NiO2)3
_chemical_formula_sum   'Al4 Ni12 O24'
_cell_volume   410.91717477
_cell_formula_units_Z   4
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  0.20319200  0.63002500  0.63002500  1.0
  Al  Al1  1  0.88571300  0.61429800  0.61429800  1.0
  Al  Al2  1  0.46347500  0.36997500  0.36997500  1.0
  Al  Al3  1  0.78095400  0.38570200  0.38570200  1.0
  Ni  Ni4  1  0.99759600  0.49678800  0.00548100  1.0
  Ni  Ni5  1  0.33333300  0.50000000  0.00000000  1.0
  Ni  Ni6  1  0.66907100  0.50321200  0.99451900  1.0
  Ni  Ni7  1  0.99768000  0.00506000  0.00506000  1.0
  Ni  Ni8  1  0.33333300  0.00000000  0.00000000  1.0
  Ni  Ni9  1  0.66898700  0.99494000  0.99494000  1.0
  Ni  Ni10  1  0.16269200  0.00412400  0.00412400  1.0
  Ni  Ni11  1  0.50397500  0.99587600  0.99587600  1.0
  Ni  Ni12  1  0.83333300  0.00000000  0.00000000  1.0
  Ni  Ni13  1  0.99759600  0.00548100  0.49678800  1.0
  Ni  Ni14  1  0.33333300  0.00000000  0.50000000  1.0
  Ni  Ni15  1  0.66907100  0.99451900  0.50321200  1.0
  O  O16  1  0.08001800  0.75325700  0.75325700  1.0
  O  O17  1  0.39243900  0.77435000  0.77435100  1.0
  O  O18  1  0.76160800  0.73836200  0.73836200  1.0
  O  O19  1  0.07143100  0.24007200  0.80558600  1.0
  O  O20  1  0.41968500  0.24169700  0.75766800  1.0
  O  O21  1  0.74219500  0.25128500  0.77059200  1.0
  O  O22  1  0.07143100  0.80558600  0.24007200  1.0
  O  O23  1  0.41968500  0.75766800  0.24169800  1.0
  O  O24  1  0.74219500  0.77059200  0.25128500  1.0
  O  O25  1  0.07077500  0.24148200  0.24148200  1.0
  O  O26  1  0.41920800  0.24272100  0.24272100  1.0
  O  O27  1  0.74203900  0.25171400  0.25171400  1.0
  O  O28  1  0.24698200  0.75830200  0.24233300  1.0
  O  O29  1  0.59523500  0.75992700  0.19441400  1.0
  O  O30  1  0.92447100  0.74871400  0.22940800  1.0
  O  O31  1  0.27422800  0.22565000  0.22565000  1.0
  O  O32  1  0.58664900  0.24674200  0.24674300  1.0
  O  O33  1  0.90505800  0.26163800  0.26163800  1.0
  O  O34  1  0.24698200  0.24233300  0.75830200  1.0
  O  O35  1  0.59523500  0.19441400  0.75992800  1.0
  O  O36  1  0.92447100  0.22940800  0.74871400  1.0
  O  O37  1  0.24745900  0.75727900  0.75727900  1.0
  O  O38  1  0.59589200  0.75851800  0.75851800  1.0
  O  O39  1  0.92462700  0.74828600  0.74828600  1.0

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