Al2(CuO2)3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1048148 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Al2(CuO2)3

MP-ID

mp-1048148

Elements

Sites

Density

4.5246

g/cm³

Volume

125.00

Å³

Cell a

5.8920

Cell b

5.8920

Cell c

8.8307

α Angle

60.35

β Angle

60.35

γ Angle

28.30

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
11.65	7.5951	17.4	(0,0,1)
15.71	5.6423	58.2	(1,1,1)
18.05	4.9138	3.4	(1,1,0)
21.04	4.2228	2.9	(1,1,2)
23.43	3.7975	6.0	(0,0,2)
30.37	2.9435	1.4	(1,1,3)
31.72	2.8211	36.4	(2,2,2)
32.39	2.7644	1.9	(1,0,0)
35.46	2.5317	36.8	(0,0,3)
36.14	2.4856	72.4	(1,0,-1)
36.55	2.4586	53.0	(1,1,-2)
37.39	2.4052	100.0	(1,0,2)
41.32	2.1852	15.5	(1,1,4)
41.75	2.1633	28.7	(2,1,0)
44.15	2.0512	1.7	(2,2,-1)
45.03	2.0134	3.1	(2,1,3)
48.40	1.8808	16.1	(3,3,3)
52.20	1.7524	4.9	(2,2,5)
52.43	1.7452	9.5	(3,2,1)
56.16	1.6379	16.6	(3,3,0)
57.02	1.6152	31.7	(3,2,4)
63.27	1.4698	26.0	(1,0,-4)
64.72	1.4404	13.1	(1,-1,0)
65.52	1.4246	3.2	(2,1,-3)

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Energy Properties

Formation Energy/atom

-1.75566

eV/atom

Energy/atom

-6.25353

eV/atom

Energy above Hull

0.3161

eV/atom

Uncorrected Energy

-5.8788

eV/atom

Volume/atom

11.36

Å³

c/a Ratio

1.4988

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.9654

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.023720

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.545

Element Family

Metalloid-Nonmetal

Solute Fraction

0.455

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9949

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2718

J/mol·K

Ω Parameter

23.7703

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.705%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8301

smaller = more stable mixing

VEC

5.727

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.198

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9056

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.340

Family

O-rich Multi-Component

Matrix Element

O · 0.545

Related Tasks

Related computation task IDs (5)

aaachqqk aaadbrzc aaadvqzk aaaeqitw aaafbgjp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1048148

Reference Citation

The crystal structure and related material properties of Al2(CuO2)3 were obtained from the Materials Project database (MP-ID: mp-1048148, 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_Al2(CuO2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.89197154
_cell_length_b   5.89197154
_cell_length_c   8.83072911
_cell_angle_alpha   60.35030658
_cell_angle_beta   60.35030658
_cell_angle_gamma   28.30028132
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2(CuO2)3
_chemical_formula_sum   'Al2 Cu3 O6'
_cell_volume   125.00142822
_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  0.33439300  0.33439300  0.82744500  1.0
  Al  Al1  1  0.66560700  0.66560700  0.17255500  1.0
  Cu  Cu2  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu3  1  0.66463400  0.66463400  0.67066800  1.0
  Cu  Cu4  1  0.33536600  0.33536600  0.32933200  1.0
  O  O5  1  0.79466700  0.79466700  0.72612400  1.0
  O  O6  1  0.48142400  0.48142400  0.34304400  1.0
  O  O7  1  0.14547600  0.14547600  0.03671800  1.0
  O  O8  1  0.85452400  0.85452400  0.96328200  1.0
  O  O9  1  0.51857600  0.51857600  0.65695600  1.0
  O  O10  1  0.20533300  0.20533300  0.27387600  1.0

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