AlCu3(SnO3)4

High-Entropy Materials HEA

MP-ID: mp-1045632 · Space group: Im-3 (#204)

Materials Project API

Basic Information

Formula

AlCu3(SnO3)4

MP-ID

mp-1045632

Elements

Sites

Density

6.3337

g/cm³

Volume

231.88

Å³

Cell a

6.7034

Cell b

6.7034

Cell c

6.7034

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 16)

2θ	d (Å)	I	hkl
16.19	5.4733	1.8	(1,0,0)
22.98	3.8702	20.0	(1,1,-1)
28.24	3.1600	3.4	(1,1,0)
32.72	2.7367	100.0	(2,0,0)
36.72	2.4477	2.4	(2,1,-1)
40.37	2.2345	2.7	(1,1,1)
43.76	2.0687	1.5	(2,1,0)
46.95	1.9351	24.9	(2,2,-2)
52.90	1.7308	10.9	(3,1,-1)
58.41	1.5800	50.1	(2,2,0)
68.58	1.3683	13.5	(4,0,0)
71.01	1.3275	1.1	(2,2,1)
73.39	1.2901	3.9	(3,1,1)
78.09	1.2239	18.7	(4,2,-2)
82.70	1.1669	3.4	(3,3,-1)
87.26	1.1172	4.9	(2,2,2)

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Energy Properties

Formation Energy/atom

-1.56836

eV/atom

Energy/atom

-6.14121

eV/atom

Energy above Hull

0.3682

eV/atom

Uncorrected Energy

-5.7290

eV/atom

Volume/atom

11.59

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.2859

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.009860

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

2.9524

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.687%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7607

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.150

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7666

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaachmvm aaadrowg aaaecvhf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1045632

Reference Citation

The crystal structure and related material properties of AlCu3(SnO3)4 were obtained from the Materials Project database (MP-ID: mp-1045632, 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(SnO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.70340902
_cell_length_b   6.70340902
_cell_length_c   6.70340902
_cell_angle_alpha   109.47122063
_cell_angle_beta   109.47122063
_cell_angle_gamma   109.47122063
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCu3(SnO3)4
_chemical_formula_sum   'Al1 Cu3 Sn4 O12'
_cell_volume   231.88105455
_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  0.50000000  0.00000000  1.0
  Cu  Cu3  1  0.50000000  0.00000000  0.50000000  1.0
  Sn  Sn4  1  0.50000000  0.00000000  0.00000000  1.0
  Sn  Sn5  1  0.50000000  0.50000000  0.50000000  1.0
  Sn  Sn6  1  0.00000000  0.50000000  0.00000000  1.0
  Sn  Sn7  1  0.00000000  0.00000000  0.50000000  1.0
  O  O8  1  0.29958600  0.83368300  0.13326900  1.0
  O  O9  1  0.70041400  0.16631700  0.86673100  1.0
  O  O10  1  0.70041400  0.83368300  0.53409700  1.0
  O  O11  1  0.86673100  0.70041400  0.16631700  1.0
  O  O12  1  0.83368300  0.13326900  0.29958600  1.0
  O  O13  1  0.16631700  0.46590300  0.29958600  1.0
  O  O14  1  0.46590300  0.29958600  0.16631700  1.0
  O  O15  1  0.16631700  0.86673100  0.70041400  1.0
  O  O16  1  0.29958600  0.16631700  0.46590300  1.0
  O  O17  1  0.13326900  0.29958600  0.83368300  1.0
  O  O18  1  0.83368300  0.53409700  0.70041400  1.0
  O  O19  1  0.53409700  0.70041400  0.83368300  1.0

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