Al(CoO2)3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1045074 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Al(CoO2)3

MP-ID

mp-1045074

Elements

Sites

Density

4.8055

g/cm³

Volume

414.35

Å³

Cell a

5.8327

Cell b

5.8327

Cell c

14.0672

α Angle

89.10

β Angle

89.10

γ Angle

59.99

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
6.28	14.0649	1.0	(0,0,0,1)
12.59	7.0324	5.7	(0,0,0,2)
17.56	5.0506	6.6	(1,1,-2,0)
18.56	4.7811	18.9	(1,1,-2,1)
18.61	4.7673	5.9	(1,0,-1,1)
18.72	4.7398	25.6	(1,0,-1,-1)
18.93	4.6883	21.1	(0,0,0,3)
21.47	4.1380	5.7	(1,1,-2,2)
21.85	4.0675	24.0	(1,1,-2,-2)
25.33	3.5162	4.2	(0,0,0,4)
25.81	3.4517	1.9	(1,0,-1,3)
26.05	3.4207	7.2	(1,0,-1,-3)
30.66	2.9160	2.8	(1,-1,0,0)
30.66	2.9160	58.5	(2,1,-3,0)
30.72	2.9106	84.5	(1,1,-2,4)
31.12	2.8736	54.9	(1,0,-1,-4)
31.43	2.8464	1.9	(2,1,-3,-1)
35.55	2.5253	1.0	(2,0,-2,0)
36.02	2.4937	37.2	(2,1,-3,3)
36.08	2.4895	100.0	(2,0,-2,1)
36.26	2.4777	56.6	(2,2,-4,-1)
36.28	2.4761	96.4	(1,-1,0,3)
36.42	2.4671	35.3	(1,0,-1,5)
36.54	2.4589	26.7	(2,1,-3,-3)

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Energy Properties

Formation Energy/atom

-1.72017

eV/atom

Energy/atom

-7.20353

eV/atom

Energy above Hull

0.0655

eV/atom

Uncorrected Energy

-6.2999

eV/atom

Volume/atom

10.36

Å³

c/a Ratio

2.4118

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

24.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.057920

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

2.1500

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.183%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8007

smaller = more stable mixing

VEC

5.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.280

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8173

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.548

Family

O-rich Multi-Component

Matrix Element

O · 0.600

Related Tasks

Related computation task IDs (2)

aaachmcy aaadznff

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1045074

Reference Citation

The crystal structure and related material properties of Al(CoO2)3 were obtained from the Materials Project database (MP-ID: mp-1045074, 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(CoO2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.83266276
_cell_length_b   5.83266276
_cell_length_c   14.06719445
_cell_angle_alpha   89.10006794
_cell_angle_beta   89.10006794
_cell_angle_gamma   59.99304961
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al(CoO2)3
_chemical_formula_sum   'Al4 Co12 O24'
_cell_volume   414.35254086
_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  0.66668300  0.66668300  0.16665500  1.0
  Al  Al1  1  0.33331700  0.33331700  0.83334500  1.0
  Al  Al2  1  0.83471900  0.83471900  0.33481000  1.0
  Al  Al3  1  0.16528100  0.16528100  0.66519000  1.0
  Co  Co4  1  0.17236800  0.66474500  0.16421100  1.0
  Co  Co5  1  0.50000000  0.00000000  0.50000000  1.0
  Co  Co6  1  0.82763300  0.33525500  0.83578900  1.0
  Co  Co7  1  0.16334600  0.16334600  0.04648200  1.0
  Co  Co8  1  0.49007600  0.49007600  0.38277000  1.0
  Co  Co9  1  0.83006600  0.83006600  0.70600500  1.0
  Co  Co10  1  0.66474500  0.17236700  0.16421100  1.0
  Co  Co11  1  0.00000000  0.50000000  0.50000000  1.0
  Co  Co12  1  0.33525500  0.82763300  0.83578900  1.0
  Co  Co13  1  0.16993400  0.16993400  0.29399500  1.0
  Co  Co14  1  0.50992400  0.50992400  0.61723000  1.0
  Co  Co15  1  0.83665400  0.83665400  0.95351800  1.0
  O  O16  1  0.97006900  0.53933300  0.24981300  1.0
  O  O17  1  0.34286200  0.86403400  0.58676000  1.0
  O  O18  1  0.65247500  0.17048800  0.90169400  1.0
  O  O19  1  0.53933300  0.97006900  0.24981300  1.0
  O  O20  1  0.86403400  0.34286200  0.58676000  1.0
  O  O21  1  0.17048800  0.65247500  0.90169400  1.0
  O  O22  1  0.98340600  0.98340600  0.25325500  1.0
  O  O23  1  0.31889200  0.31889200  0.57804300  1.0
  O  O24  1  0.66747900  0.66747900  0.90090900  1.0
  O  O25  1  0.82627300  0.82627300  0.08872800  1.0
  O  O26  1  0.18514100  0.18514100  0.43193800  1.0
  O  O27  1  0.49184100  0.49184100  0.75527200  1.0
  O  O28  1  0.50815900  0.50815900  0.24472800  1.0
  O  O29  1  0.81485900  0.81485900  0.56806200  1.0
  O  O30  1  0.17372700  0.17372700  0.91127200  1.0
  O  O31  1  0.33252100  0.33252100  0.09909100  1.0
  O  O32  1  0.68110800  0.68110800  0.42195700  1.0
  O  O33  1  0.01659400  0.01659400  0.74674500  1.0
  O  O34  1  0.34752500  0.82951200  0.09830600  1.0
  O  O35  1  0.65713800  0.13596600  0.41324000  1.0
  O  O36  1  0.02993100  0.46066700  0.75018700  1.0
  O  O37  1  0.82951200  0.34752500  0.09830600  1.0
  O  O38  1  0.13596600  0.65713800  0.41324000  1.0
  O  O39  1  0.46066700  0.02993100  0.75018700  1.0

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