AlCu7O12

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1045627 · Space group: Im-3 (#204)

Materials Project API

Basic Information

Formula

AlCu7O12

MP-ID

mp-1045627

Elements

Sites

Density

5.8138

g/cm³

Volume

189.59

Å³

Cell a

6.2683

Cell b

6.2683

Cell c

6.2683

α Angle

109.47

β Angle

109.47

γ Angle

109.47

Space Group

Im-3

Point Group

m-3

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.6802

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 13)

2θ	d (Å)	I	hkl
17.33	5.1180	3.9	(1,0,0)
24.60	3.6190	2.5	(1,1,-1)
30.25	2.9549	7.3	(1,1,0)
35.07	2.5590	100.0	(2,0,0)
39.37	2.2889	4.9	(2,1,-1)
46.97	1.9344	2.9	(2,1,0)
50.43	1.8095	26.0	(2,2,-2)
53.73	1.7060	1.6	(3,0,0)
56.89	1.6185	1.9	(3,1,-1)
62.91	1.4775	48.3	(2,2,0)
74.10	1.2795	11.6	(4,0,0)
76.79	1.2413	2.0	(2,2,1)
84.70	1.1444	15.6	(4,2,-2)

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Energy Properties

Formation Energy/atom

-0.94811

eV/atom

Energy/atom

-5.53889

eV/atom

Energy above Hull

0.2256

eV/atom

Uncorrected Energy

-5.1267

eV/atom

Volume/atom

9.48

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

μB

Mag. Ordering

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 · 0.600

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

0.8237

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.8484

J/mol·K

Ω Parameter

54.2839

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.085%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7746

smaller = more stable mixing

VEC

6.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.070

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7498

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.466

Family

O-rich Multi-Component

Matrix Element

O · 0.600

Related Tasks

Related computation task IDs (2)

aaachmun aaacymjc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1045627

Reference Citation

The crystal structure and related material properties of AlCu7O12 were obtained from the Materials Project database (MP-ID: mp-1045627, 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

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Raw CIF Data

# generated using pymatgen
data_AlCu7O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.26826936
_cell_length_b   6.26826936
_cell_length_c   6.26826936
_cell_angle_alpha   109.47122063
_cell_angle_beta   109.47122063
_cell_angle_gamma   109.47122063
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCu7O12
_chemical_formula_sum   'Al1 Cu7 O12'
_cell_volume   189.59245949
_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  0.00000000  1.0
  Cu  Cu1  1  0.00000000  0.00000000  0.50000000  1.0
  Cu  Cu2  1  0.00000000  0.50000000  0.00000000  1.0
  Cu  Cu3  1  0.50000000  0.00000000  0.00000000  1.0
  Cu  Cu4  1  0.50000000  0.50000000  0.50000000  1.0
  Cu  Cu5  1  0.00000000  0.50000000  0.50000000  1.0
  Cu  Cu6  1  0.50000000  0.00000000  0.50000000  1.0
  Cu  Cu7  1  0.50000000  0.50000000  0.00000000  1.0
  O  O8  1  0.29927400  0.13326800  0.83399400  1.0
  O  O9  1  0.70072600  0.86673200  0.16600600  1.0
  O  O10  1  0.70072600  0.53471900  0.83399400  1.0
  O  O11  1  0.46528100  0.16600600  0.29927400  1.0
  O  O12  1  0.16600600  0.29927400  0.46528100  1.0
  O  O13  1  0.83399400  0.29927400  0.13326800  1.0
  O  O14  1  0.86673200  0.16600600  0.70072600  1.0
  O  O15  1  0.83399400  0.70072600  0.53471900  1.0
  O  O16  1  0.29927400  0.46528100  0.16600600  1.0
  O  O17  1  0.53471900  0.83399400  0.70072600  1.0
  O  O18  1  0.16600600  0.70072600  0.86673200  1.0
  O  O19  1  0.13326800  0.83399400  0.29927400  1.0

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