AlCu3(SbO3)4

High-Entropy Materials HEA

MP-ID: mp-1045633 · Space group: Im-3 (#204)

Materials Project API

Basic Information

Formula

AlCu3(SbO3)4

MP-ID

mp-1045633

Elements

Sites

Density

6.1075

g/cm³

Volume

243.79

Å³

Cell a

6.8162

Cell b

6.8162

Cell c

6.8162

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 17)

2θ	d (Å)	I	hkl
15.92	5.5654	2.2	(1,0,0)
22.59	3.9354	21.4	(1,1,-1)
27.76	3.2132	2.9	(1,1,0)
32.17	2.7827	100.0	(2,0,0)
36.09	2.4889	2.5	(2,1,-1)
39.67	2.2721	2.2	(1,1,1)
43.00	2.1035	1.5	(2,1,0)
46.13	1.9677	25.0	(2,2,-2)
51.96	1.7599	10.1	(3,1,-1)
57.35	1.6066	48.0	(2,2,0)
67.29	1.3914	13.0	(4,0,0)
69.66	1.3498	1.0	(2,2,1)
71.99	1.3118	3.2	(3,1,1)
76.56	1.2445	17.1	(4,2,-2)
81.04	1.1866	2.6	(3,3,-1)
85.47	1.1360	4.5	(2,2,2)
89.87	1.0915	1.4	(5,1,-1)

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Energy Properties

Formation Energy/atom

-1.38134

eV/atom

Energy/atom

-5.97807

eV/atom

Energy above Hull

0.4009

eV/atom

Uncorrected Energy

-5.5659

eV/atom

Volume/atom

12.19

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0758

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004410

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

1.0627

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8356

J/mol·K

Ω Parameter

1.7446

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.400%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7409

smaller = more stable mixing

VEC

5.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.350

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7666

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachmvg aaacxmaz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1045633

Reference Citation

The crystal structure and related material properties of AlCu3(SbO3)4 were obtained from the Materials Project database (MP-ID: mp-1045633, 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_AlCu3(SbO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.81623481
_cell_length_b   6.81623481
_cell_length_c   6.81623481
_cell_angle_alpha   109.47122063
_cell_angle_beta   109.47122063
_cell_angle_gamma   109.47122063
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCu3(SbO3)4
_chemical_formula_sum   'Al1 Cu3 Sb4 O12'
_cell_volume   243.78767025
_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  0.50000000  0.50000000  1.0
  Cu  Cu2  1  0.50000000  0.00000000  0.50000000  1.0
  Cu  Cu3  1  0.50000000  0.50000000  0.00000000  1.0
  Sb  Sb4  1  0.00000000  0.00000000  0.50000000  1.0
  Sb  Sb5  1  0.00000000  0.50000000  0.00000000  1.0
  Sb  Sb6  1  0.50000000  0.00000000  0.00000000  1.0
  Sb  Sb7  1  0.50000000  0.50000000  0.50000000  1.0
  O  O8  1  0.30191900  0.12812700  0.82620800  1.0
  O  O9  1  0.69808100  0.87187300  0.17379200  1.0
  O  O10  1  0.69808100  0.52428900  0.82620800  1.0
  O  O11  1  0.47571100  0.17379200  0.30191900  1.0
  O  O12  1  0.17379200  0.30191900  0.47571100  1.0
  O  O13  1  0.82620800  0.30191900  0.12812700  1.0
  O  O14  1  0.87187300  0.17379200  0.69808100  1.0
  O  O15  1  0.82620800  0.69808100  0.52428900  1.0
  O  O16  1  0.30191900  0.47571100  0.17379200  1.0
  O  O17  1  0.52428900  0.82620800  0.69808100  1.0
  O  O18  1  0.17379200  0.69808100  0.87187300  1.0
  O  O19  1  0.12812700  0.82620800  0.30191900  1.0

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