Al2NiO4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1048803 · Space group: Imma (#74)

Materials Project API

Basic Information

Formula

Al2NiO4

MP-ID

mp-1048803

Elements

Sites

Density

4.3032

g/cm³

Volume

272.67

Å³

Cell a

5.7527

Cell b

5.8888

Cell c

8.0490

α Angle

89.98

β Angle

90.00

γ Angle

90.01

Space Group

Imma

Point Group

mmm

Crystal System

Orthorhombic

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
18.67	4.7533	6.6	(0,1,1)
18.67	4.7520	6.6	(0,1,-1)
18.96	4.6803	3.0	(1,0,1)
18.96	4.6802	3.1	(1,0,-1)
22.09	4.0245	1.4	(0,0,2)
30.36	2.9444	100.0	(0,2,0)
31.08	2.8776	90.0	(1,-1,-2)
31.08	2.8775	90.0	(1,1,2)
31.08	2.8771	89.9	(1,-1,2)
31.09	2.8768	89.9	(1,1,-2)
31.09	2.8764	91.2	(2,0,0)
36.03	2.4925	61.0	(1,-2,-1)
36.04	2.4923	60.9	(1,2,1)
36.04	2.4922	60.9	(1,-2,1)
36.04	2.4919	60.9	(1,2,-1)
36.51	2.4610	63.1	(2,-1,-1)
36.51	2.4608	63.2	(2,-1,1)
36.51	2.4608	63.2	(2,1,1)
36.52	2.4606	63.1	(2,1,-1)
36.81	2.4418	56.9	(0,1,3)
36.82	2.4413	56.9	(0,1,-3)
36.97	2.4316	73.4	(1,0,3)
36.97	2.4315	73.3	(1,0,-3)
38.47	2.3402	2.2	(2,0,2)

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Energy Properties

Formation Energy/atom

-2.78054

eV/atom

Energy/atom

-7.50385

eV/atom

Energy above Hull

0.0222

eV/atom

Uncorrected Energy

-6.7483

eV/atom

Volume/atom

9.74

Å³

c/a Ratio

1.3992

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

AFM

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

1.2054

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.344%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8611

smaller = more stable mixing

VEC

4.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.592

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.547

Family

O-rich Multi-Component

Matrix Element

O · 0.571

Related Tasks

Related computation task IDs (4)

aaacusxb aaadqdvd aaadvdgw aaaepmcg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1048803

Reference Citation

The crystal structure and related material properties of Al2NiO4 were obtained from the Materials Project database (MP-ID: mp-1048803, 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_Al2NiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75274380
_cell_length_b   5.88877329
_cell_length_c   8.04901706
_cell_angle_alpha   89.98387882
_cell_angle_beta   89.99767704
_cell_angle_gamma   90.00761612
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2NiO4
_chemical_formula_sum   'Al8 Ni4 O16'
_cell_volume   272.67335025
_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  0.50000700  0.00038100  0.49994900  1.0
  Al  Al1  1  0.00005100  0.49959500  0.00002900  1.0
  Al  Al2  1  0.25001100  0.74961200  0.74985600  1.0
  Al  Al3  1  0.74999300  0.25044400  0.25011300  1.0
  Al  Al4  1  0.99997500  0.00038500  0.49999200  1.0
  Al  Al5  1  0.50004600  0.49960400  0.00001900  1.0
  Al  Al6  1  0.25001600  0.24960000  0.75018500  1.0
  Al  Al7  1  0.74999300  0.75042800  0.24988400  1.0
  Ni  Ni8  1  0.24992600  0.50023300  0.38182500  1.0
  Ni  Ni9  1  0.24963300  0.99898500  0.11825800  1.0
  Ni  Ni10  1  0.75007500  0.99958200  0.88157800  1.0
  Ni  Ni11  1  0.75016400  0.50086100  0.61829700  1.0
  O  O12  1  0.25000300  0.21598600  0.51226400  1.0
  O  O13  1  0.75008000  0.71562600  0.01203000  1.0
  O  O14  1  0.74997300  0.78484800  0.48760900  1.0
  O  O15  1  0.25001100  0.28360300  0.98806700  1.0
  O  O16  1  0.02857200  0.99954200  0.73943200  1.0
  O  O17  1  0.52850200  0.50037100  0.23948100  1.0
  O  O18  1  0.97143600  0.00052500  0.26057800  1.0
  O  O19  1  0.47144800  0.49960600  0.76056400  1.0
  O  O20  1  0.47139600  0.99956200  0.73941100  1.0
  O  O21  1  0.97151200  0.50038900  0.23946300  1.0
  O  O22  1  0.24994100  0.78452100  0.51209100  1.0
  O  O23  1  0.75001700  0.28402100  0.01223100  1.0
  O  O24  1  0.75003900  0.21644500  0.48809800  1.0
  O  O25  1  0.25006400  0.71515600  0.98759100  1.0
  O  O26  1  0.52851500  0.00050600  0.26052500  1.0
  O  O27  1  0.02860500  0.49958300  0.76058300  1.0

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